(2S)-2-[(2S)-2-({6-HYDROXY-5-OXAHEXACYCLO[5.4.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,12}]DODECAN-4-YL}AMINO)-3-METHYLBUTANAMIDO]PROPANOIC 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 RPQXWTFRMBIGMW-ANRDXKCCSA-N
Smiles CC(C)[C@H](NC12OC3(O)C4C5CC(C6C5C3C16)C24)C(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C19H26N2O5/c1-5(2)15(16(22)20-6(3)17(23)24)21-18-11-7-4-8-10-9(7)13(18)14(10)19(25,26-18)12(8)11/h5-15,21,25H,4H2,1-3H3,(H,20,22)(H,23,24)/t6-,7?,8?,9?,10?,11?,12?,13?,14?,15-,18?,19?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26N2O5
Molecular Weight 362.42
AlogP -3.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 107.89
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 600 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 600 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297030
PubChem 76327642
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