(R)-3-((2S,3S)-3-((S)-2-((S)-2-(benzylamino)-2-phenylacetamido)-3,3-dimethylbutanamido)-2-hydroxy-4-phenylbutanoyl)-5,5-dimethyl-N-neopentylthiazolidine-4-carboxamide

ID: ALA1761468

Chembl Id: CHEMBL1761468

PubChem CID: 54581254

Max Phase: Preclinical

Molecular Formula: C42H57N5O5S

Molecular Weight: 744.01

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: KNI-10756 | CHEMBL1761468|KNI-10756

Canonical SMILES:  CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NCc2ccccc2)c2ccccc2)C(C)(C)C)CSC1(C)C

Standard InChI:  InChI=1S/C42H57N5O5S/c1-40(2,3)26-44-38(51)35-42(7,8)53-27-47(35)39(52)33(48)31(24-28-18-12-9-13-19-28)45-37(50)34(41(4,5)6)46-36(49)32(30-22-16-11-17-23-30)43-25-29-20-14-10-15-21-29/h9-23,31-35,43,48H,24-27H2,1-8H3,(H,44,51)(H,45,50)(H,46,49)/t31-,32-,33-,34+,35+/m0/s1

Standard InChI Key:  XVWYVCPHOAYZCM-ABANCFTRSA-N

Associated Targets(non-human)

protease Protease (2551 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
prt Protease (104 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: 744.01Molecular Weight (Monoisotopic): 743.4080AlogP: 4.98#Rotatable Bonds: 14
Polar Surface Area: 139.87Molecular Species: NEUTRALHBA: 7HBD: 5
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.08CX Basic pKa: 6.83CX LogP: 5.45CX LogD: 5.34
Aromatic Rings: 3Heavy Atoms: 53QED Weighted: 0.16Np Likeness Score: 0.12

References

1. Nguyen JT, Kato K, Hidaka K, Kumada HO, Kimura T, Kiso Y..  (2011)  Design and synthesis of several small-size HTLV-I protease inhibitors with different hydrophilicity profiles.,  21  (8): [PMID:21392990] [10.1016/j.bmcl.2011.02.066]

Source