ID: ALA319782

Max Phase: Preclinical

Molecular Formula: C26H28N2O6S

Molecular Weight: 496.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C26H28N2O6S/c1-18-14-20(24-4-2-3-5-25(24)27-18)15-34-22-10-12-23(13-11-22)35(32,33)16-26(28(31)17-29)19-6-8-21(30)9-7-19/h2-5,10-14,17,19,26,31H,6-9,15-16H2,1H3

Standard InChI Key:  QBIHWFSRXVWUDN-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: 496.59

Molecular Weight (Monoisotopic): 496.1668

AlogP: 3.87

#Rotatable Bonds: 9

Polar Surface Area: 113.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.20

CX Basic pKa: 5.02

CX LogP: 2.79

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -0.81

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