(2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-AMINO-17-(2-AMINO-2-OXOETHYL)-2-BENZYL-5-(CARBOXYMETHYL)-13-HYDROXY-14-ISOBUTYL-20-ISOPROPYL-8,11-DIMETHYL-4,7,10,16,19,22-HEXAOXO-3,6,9,15,18,21-HEXAAZAPENTACOSANE-1,25-DIOIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JCNFYXCBSRPSLY-QYTLZHMISA-N
Smiles CC(C)C[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI
InChI=1S/C39H60N8O14/c1-18(2)12-24(43-36(57)25(16-29(41)49)45-38(59)32(19(3)4)47-35(56)23(40)15-30(50)51)28(48)13-20(5)33(54)42-21(6)34(55)44-26(17-31(52)53)37(58)46-27(39(60)61)14-22-10-8-7-9-11-22/h7-11,18-21,23-28,32,48H,12-17,40H2,1-6H3,(H2,41,49)(H,42,54)(H,43,57)(H,44,55)(H,45,59)(H,46,58)(H,47,56)(H,50,51)(H,52,53)(H,60,61)/t20-,21+,23+,24+,25+,26+,27+,28+,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H60N8O14
Molecular Weight 864.94
AlogP -4.34
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 27.0
Polar Surface Area 375.84
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 61.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 2 - 1.6 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2 - 1.6 -

Cross References

Resources Reference
ChEMBL CHEMBL2019055
PubChem 206031
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