(S)-3-((2S,3S)-3-((2S,3S)-2-acetamido-3-methylpentanamido)-2-hydroxy-4-phenylbutanoyl)-N-((2S,3S)-1-((S)-1-amino-4-(methylthio)-1-oxobutan-2-ylamino)-3-methyl-1-oxopentan-2-yl)-5,5-dimethylthiazolidine-4-carboxamide

ID: ALA430094

Chembl Id: CHEMBL430094

PubChem CID: 44455578

Max Phase: Preclinical

Molecular Formula: C35H56N6O7S2

Molecular Weight: 737.00

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: KNI-10167 | CHEMBL430094|KNI-10167|BDBM50371727

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C35H56N6O7S2/c1-9-20(3)26(37-22(5)42)31(45)39-25(18-23-14-12-11-13-15-23)28(43)34(48)41-19-50-35(6,7)29(41)33(47)40-27(21(4)10-2)32(46)38-24(30(36)44)16-17-49-8/h11-15,20-21,24-29,43H,9-10,16-19H2,1-8H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,47)/t20-,21-,24-,25-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  QDUGBZOOWCOVDJ-OSIVGHHVSA-N

Associated Targets(non-human)

protease Protease (2551 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gag-pro Human T-cell leukemia virus type I protease (57 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 737.00Molecular Weight (Monoisotopic): 736.3652AlogP: 1.56#Rotatable Bonds: 19
Polar Surface Area: 200.03Molecular Species: NEUTRALHBA: 9HBD: 6
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.83CX Basic pKa: CX LogP: 1.41CX LogD: 1.41
Aromatic Rings: 1Heavy Atoms: 50QED Weighted: 0.12Np Likeness Score: 0.12

References

1. Nguyen JT, Zhang M, Kumada HO, Itami A, Nishiyama K, Kimura T, Cheng M, Hayashi Y, Kiso Y..  (2008)  Truncation and non-natural amino acid substitution studies on HTLV-I protease hexapeptidic inhibitors.,  18  (1): [PMID:18006315] [10.1016/j.bmcl.2007.10.066]

Source