ID: ALA3954160

Max Phase: Preclinical

Molecular Formula: C25H23F4N5O7

Molecular Weight: 581.48

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)C(=O)Nc1nc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F

Standard InChI:  InChI=1S/C25H23F4N5O7/c1-10(2)20(33-23(39)24(40)34-25-31-13-5-3-4-6-14(13)32-25)22(38)30-15(8-17(36)37)16(35)9-41-21-18(28)11(26)7-12(27)19(21)29/h3-7,10,15,20H,8-9H2,1-2H3,(H,30,38)(H,33,39)(H,36,37)(H2,31,32,34,40)/t15-,20-/m0/s1

Standard InChI Key:  FXINLEHEKJSTAG-YWZLYKJASA-N

Associated Targets(Human)

Caspase-3 3632 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Caspase-6 1213 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Caspase-8 1006 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Caspase-1 361 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

Properties

Molecular Weight: 581.48Molecular Weight (Monoisotopic): 581.1534AlogP: 1.81#Rotatable Bonds: 11
Polar Surface Area: 179.58Molecular Species: ACIDHBA: 7HBD: 5
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.68CX Basic pKa: 2.43CX LogP: 2.55CX LogD: -0.68
Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.13Np Likeness Score: -0.72

References

1.  (2007)  C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, 

Source