ID: ALA95414

Max Phase: Preclinical

Molecular Formula: C31H37N3O7S

Molecular Weight: 595.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C31H37N3O7S/c1-22-17-24(28-7-5-6-8-29(28)32-22)19-40-26-9-11-27(12-10-26)42(38,39)20-25(34(37)21-35)18-23-13-15-33(16-14-23)41-30(36)31(2,3)4/h5-12,17-18,21,25,37H,13-16,19-20H2,1-4H3

Standard InChI Key:  FUYGKZYSHSZHFI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 595.72

Molecular Weight (Monoisotopic): 595.2352

AlogP: 4.64

#Rotatable Bonds: 10

Polar Surface Area: 126.34

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.06

CX Basic pKa: 5.02

CX LogP: 3.63

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.70

References

1. Kamei N, Tanaka T, Kawai K, Miyawaki K, Okuyama A, Murakami Y, Arakawa Y, Haino M, Harada T, Shimano M..  (2004)  Reverse hydroxamate-based selective TACE inhibitors.,  14  (11): [PMID:15125955] [10.1016/j.bmcl.2004.03.048]

Source

Source(1):

• Scientific Literature