Physicochemical Properties
| Exact Mass | 2256.038 |
| CAS # | 1201633-99-9 |
| Related CAS # | HIF-1 alpha (556-574) (TFA) |
| PubChem CID | 171042999 |
| Appearance | White to off-white solid powder |
| LogP | -2.3 |
| Hydrogen Bond Donor Count | 26 |
| Hydrogen Bond Acceptor Count | 37 |
| Rotatable Bond Count | 71 |
| Heavy Atom Count | 157 |
| Complexity | 4950 |
| Defined Atom Stereocenter Count | 20 |
| SMILES | [2H]C1CN([C@@H](C1[2H])C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N |
| InChi Key | AIEACJWERUSQII-IOXQDZIYSA-N |
| InChi Code | InChI=1S/C101H152N20O34S2/c1-14-53(10)82(100(153)121-35-19-23-74(121)97(150)108-62(33-37-157-13)87(140)113-68(45-78(128)129)94(147)116-71(48-81(134)135)95(148)115-70(47-80(132)133)93(146)112-66(42-55-20-16-15-17-21-55)91(144)105-59(28-30-75(103)123)85(138)118-72(101(154)155)41-52(8)9)119-96(149)67(43-56-24-26-57(122)27-25-56)117-98(151)73-22-18-34-120(73)99(152)54(11)104-88(141)63(38-49(2)3)110-86(139)61(32-36-156-12)107-84(137)60(29-31-76(124)125)106-89(142)65(40-51(6)7)111-92(145)69(46-79(130)131)114-90(143)64(39-50(4)5)109-83(136)58(102)44-77(126)127/h15-17,20-21,24-27,49-54,58-74,82,122H,14,18-19,22-23,28-48,102H2,1-13H3,(H2,103,123)(H,104,141)(H,105,144)(H,106,142)(H,107,137)(H,108,150)(H,109,136)(H,110,139)(H,111,145)(H,112,146)(H,113,140)(H,114,143)(H,115,148)(H,116,147)(H,117,151)(H,118,138)(H,119,149)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,154,155)/t53-,54-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-/m0/s1/i18D,22D/t18?,22?,53-,54-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82- |
| Chemical Name | (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-3,4-dideuteriopyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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
| References |
[1]. Studies on the activity of the hypoxia-inducible-factor hydroxylases using an oxygen consumption assay. Biochem J. 2007 Jan 1;401(1):227-34. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~44.32 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (1.11 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |