(S)-3-(2-{5-tert-Butyl-3-[(4-methyl-furazan-3-ylmethyl)-amino]-2-oxo-2H-pyrazin-1-yl}-butyrylamino)-5-(hexyl-methyl-amino)-4-oxo-pentanoic acid anion

ID: ALA1160520

PubChem CID: 23645305

Max Phase: Preclinical

Molecular Formula: C28H45N7O6

Molecular Weight: 575.71

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O

Standard InChI:  InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/t19-,21?/m0/s1

Standard InChI Key:  XIMITGPWYYFUQF-ZQRQZVKFSA-N

Molfile:  

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M  END

Associated Targets(Human)

CASP3 Tchem Caspase-3 (3632 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: 575.71Molecular Weight (Monoisotopic): 575.3431AlogP: 2.84#Rotatable Bonds: 17
Polar Surface Area: 172.55Molecular Species: ACIDHBA: 11HBD: 3
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.14CX Basic pKa: 7.53CX LogP: -0.55CX LogD: -0.74
Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.24Np Likeness Score: -0.86

References

1. Becker JW, Rotonda J, Soisson SM, Aspiotis R, Bayly C, Francoeur S, Gallant M, Garcia-Calvo M, Giroux A, Grimm E, Han Y, McKay D, Nicholson DW, Peterson E, Renaud J, Roy S, Thornberry N, Zamboni R..  (2004)  Reducing the peptidyl features of caspase-3 inhibitors: a structural analysis.,  47  (10): [PMID:15115390] [10.1021/jm0305523]

Source