(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-CARBOXY-2-HYDROXYETHYL]CARBAMOYL}-2-METHYLBUTYL]CARBAMOYL}ETHYL]CARBAMOYL}-4-({1-HYDROXY-12-OXO-11-AZAHEXACYCLO[5.5.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,13}]TRIDECAN-10-YL}AMINO)BUTANOIC ACID

/static/temp/default.svg Search structure
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 CEGLZRHXGXETSC-JETBFYLOSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C16)C24)C(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C29H41N5O10/c1-4-9(2)22(25(40)31-14(8-35)26(41)42)32-23(38)10(3)30-24(39)13(5-6-15(36)37)33-29-19-12-7-11-16-17(12)21(29)20(16)28(44,18(11)19)27(43)34-29/h9-14,16-22,33,35,44H,4-8H2,1-3H3,(H,30,39)(H,31,40)(H,32,38)(H,34,43)(H,36,37)(H,41,42)/t9-,10-,11?,12?,13-,14-,16?,17?,18?,19?,20?,21?,22-,28?,29?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H41N5O10
Molecular Weight 619.66
AlogP -5.32
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 15.0
Polar Surface Area 243.48
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 78 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 78 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297031
PubChem 52918290
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