ID: ALA419896

Max Phase: Preclinical

Molecular Formula: C29H34N2O7S

Molecular Weight: 554.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C29H34N2O7S/c1-21-16-23(27-4-2-3-5-28(27)30-21)18-36-25-6-8-26(9-7-25)39(34,35)19-24(31(33)20-32)17-22-10-12-29(13-11-22)37-14-15-38-29/h2-9,16,20,22,24,33H,10-15,17-19H2,1H3

Standard InChI Key:  KBRVEWFSDCONMH-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: 554.67

Molecular Weight (Monoisotopic): 554.2087

AlogP: 4.44

#Rotatable Bonds: 10

Polar Surface Area: 115.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.22

CX Basic pKa: 5.02

CX LogP: 3.41

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.76

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