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

ID: ALA1761469

Chembl Id: CHEMBL1761469

PubChem CID: 54585178

Max Phase: Preclinical

Molecular Formula: C37H55N5O5S

Molecular Weight: 681.94

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: KNI-10753 | CHEMBL1761469|KNI-10753

Canonical SMILES:  CN(C)[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/C37H55N5O5S/c1-35(2,3)22-38-33(46)30-37(7,8)48-23-42(30)34(47)28(43)26(21-24-17-13-11-14-18-24)39-32(45)29(36(4,5)6)40-31(44)27(41(9)10)25-19-15-12-16-20-25/h11-20,26-30,43H,21-23H2,1-10H3,(H,38,46)(H,39,45)(H,40,44)/t26-,27-,28-,29+,30+/m0/s1

Standard InChI Key:  MNWDCTGDUVTVRO-WQOITCGXSA-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: 681.94Molecular Weight (Monoisotopic): 681.3924AlogP: 3.75#Rotatable Bonds: 12
Polar Surface Area: 131.08Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.08CX Basic pKa: 6.93CX LogP: 4.10CX LogD: 3.98
Aromatic Rings: 2Heavy Atoms: 48QED Weighted: 0.27Np Likeness Score: 0.16

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