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

ID: ALA1761470

Chembl Id: CHEMBL1761470

PubChem CID: 54584219

Max Phase: Preclinical

Molecular Formula: C39H59N5O5S

Molecular Weight: 710.00

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: KNI-10768 | CHEMBL1761470|KNI-10768

Canonical SMILES:  CCN(CC)[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1

Standard InChI:  InChI=1S/C39H59N5O5S/c1-11-43(12-2)29(27-21-17-14-18-22-27)33(46)42-31(38(6,7)8)34(47)41-28(23-26-19-15-13-16-20-26)30(45)36(49)44-25-50-39(9,10)32(44)35(48)40-24-37(3,4)5/h13-22,28-32,45H,11-12,23-25H2,1-10H3,(H,40,48)(H,41,47)(H,42,46)/t28-,29-,30-,31+,32+/m0/s1

Standard InChI Key:  ONVUEPVDSLPPBF-WTOCPUKLSA-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: 710.00Molecular Weight (Monoisotopic): 709.4237AlogP: 4.53#Rotatable Bonds: 14
Polar Surface Area: 131.08Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.11CX Basic pKa: 7.48CX LogP: 4.82CX LogD: 4.47
Aromatic Rings: 2Heavy Atoms: 50QED Weighted: 0.23Np Likeness Score: 0.07

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