Physicochemical Properties
| Molecular Formula | C141H185N35O40S2 |
| Molecular Weight | 3074.32 |
| Exact Mass | 3187.292 |
| CAS # | 478188-26-0 |
| Related CAS # | DX600 TFA |
| PubChem CID | 146158982 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 41 |
| Hydrogen Bond Acceptor Count | 50 |
| Rotatable Bond Count | 63 |
| Heavy Atom Count | 225 |
| Complexity | 7360 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C([C@H]1C(N[C@H](C(N[C@H](C(N[C@@H](CSSC[C@@H](C(N[C@H](C(N2CCC[C@@]2([H])C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N2CCC[C@@]2([H])C(N1)=O)=O)CC1C=CC(=CC=1)O)=O)CC1C=CC(=CC=1)O)=O)CCCNC(N)=N)=O)CC(C)C)=O)=O)CO)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C)CC1C=CC(=CC=1)O)CC1NC=NC=1)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC1C=CC(=CC=1)O)C(N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N)=O)=O)=O)CCCCN)=O)CC1=CNC2=CC=CC=C12)=O)C1=CNC2=CC=CC=C12 |
| InChi Key | OXNRLFLIPDHJEQ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C141H185N35O40S2.C2HF3O2/c1-72(2)50-93-122(198)157-91(21-11-45-147-141(144)145)120(196)159-94(51-75-26-34-82(181)35-27-75)123(199)165-100(53-77-30-38-84(183)39-31-77)137(213)173-46-13-23-108(173)134(210)164-97(56-80-61-150-89-19-8-6-17-87(80)89)126(202)161-96(55-79-60-149-88-18-7-5-16-86(79)88)125(201)156-90(20-9-10-44-142)121(197)170-106(131(207)172-118(73(3)179)136(212)167-101(54-78-32-40-85(184)41-33-78)138(214)174-47-14-25-110(174)135(211)166-102(59-117(193)194)139(215)175-48-12-22-107(175)132(208)158-92(42-43-115(189)190)119(195)153-65-113(187)152-64-112(186)151-63-111(143)185)70-218-217-69-105(130(206)169-104(68-178)140(216)176-49-15-24-109(176)133(209)163-93)171-127(203)98(57-81-62-146-71-154-81)162-129(205)103(67-177)168-124(200)95(52-76-28-36-83(182)37-29-76)160-128(204)99(58-116(191)192)155-114(188)66-148-74(4)180;3-2(4,5)1(6)7/h5-8,16-19,26-41,60-62,71-73,90-110,118,149-150,177-179,181-184H,9-15,20-25,42-59,63-70,142H2,1-4H3,(H2,143,185)(H,146,154)(H,148,180)(H,151,186)(H,152,187)(H,153,195)(H,155,188)(H,156,201)(H,157,198)(H,158,208)(H,159,196)(H,160,204)(H,161,202)(H,162,205)(H,163,209)(H,164,210)(H,165,199)(H,166,211)(H,167,212)(H,168,200)(H,169,206)(H,170,197)(H,171,203)(H,172,207)(H,189,190)(H,191,192)(H,193,194)(H4,144,145,147);(H,6,7) |
| Chemical Name | 4-[[1-[2-[[1-[2-[[2-[[24-[[2-[[2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-32-(4-aminobutyl)-9-(3-carbamimidamidopropyl)-21-(hydroxymethyl)-3,6-bis[(4-hydroxyphenyl)methyl]-35,38-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,20,23,31,34,37,40-undecaoxo-26,27-dithia-1,4,7,10,13,19,22,30,33,36,39-undecazatricyclo[39.3.0.015,19]tetratetracontane-29-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| ln Vitro | DX600 (1 μM) has a pIC50 of 8.0 and reduces rhACE2 activity by 47%[4]. 42% of ACE2 activity in human mononuclear cells (MCNs) is inhibited by DX600 (10 μM) [4]. When LPS and osthole are present, DX600 (100 nM, 4 hours) inhibits the growth of NR 8383 cells and raises TNF-a and IL-6 levels in the supernatant [5]. |
| ln Vivo | In diabetic rats treated with streptozotocin, DX600 (5 μg/kg/day, intraperitoneally, everyday for 4 weeks) TFA exacerbates the cardiovascular dysfunction caused by diabetes[2]. In a rat thrombosis model, DX600 (0.1 µmol/L/kg, intravenous administration) TFA enhanced thrombus weight by 30%[5]. |
| Animal Protocol |
Animal/Disease Models: STZ-treated diabetes rats[2] Doses: 5 μg/kg/day Route of Administration: ip, daily for 4 weeks Experimental Results: Increased cardiac and renal NOX activity. |
| References |
[1]. Development of an enzymatic assay for the detection of neutralizing antibodies against therapeutic angiotensin-converting enzyme 2 (ACE2).J Immunol Methods. 2013 Mar 29;389(1-2):52-60. [2]. Characterization of Angiotensin-(1-7) effects on the cardiovascular system in an experimental model of type-1 diabetes. Pharmacol Res. 2012 Sep;66(3):269-75. [3]. Extrinsic stabilization of antiviral ACE2-Fc fusion proteins targeting SARS-CoV-2. Commun Biol. 2023 Apr 8;6(1):386. [4]. Angiotensin converting enzyme versus angiotensin converting enzyme-2 selectivity of MLN-4760 and DX600 in human and murine bone marrow-derived cells. Eur J Pharmacol. 2016 Mar 5;774:25-33. [5]. ACE2 activation promotes antithrombotic activity. Mol Med. 2010 May-Jun;16(5-6):210-5. |
Solubility Data
| Solubility (In Vitro) | H2O: 50 mg/mL (16.26 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 50 mg/mL (16.26 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.3253 mL | 1.6264 mL | 3.2528 mL | |
| 5 mM | 0.0651 mL | 0.3253 mL | 0.6506 mL | |
| 10 mM | 0.0325 mL | 0.1626 mL | 0.3253 mL |