ID: ALA4069479

Max Phase: Preclinical

Molecular Formula: C23H15F3N4O4S

Molecular Weight: 500.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1COc2ccc(CNC(=O)c3nc4scc(-c5ccc(C(F)(F)F)cc5)c4c(=O)[nH]3)cc2N1

Standard InChI:  InChI=1S/C23H15F3N4O4S/c24-23(25,26)13-4-2-12(3-5-13)14-10-35-22-18(14)20(32)29-19(30-22)21(33)27-8-11-1-6-16-15(7-11)28-17(31)9-34-16/h1-7,10H,8-9H2,(H,27,33)(H,28,31)(H,29,30,32)

Standard InChI Key:  GUEZUXNRTRXDAO-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: 500.46

Molecular Weight (Monoisotopic): 500.0766

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 113.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.36

CX Basic pKa:

CX LogP: 3.13

CX LogD: 2.86

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.58

References

1. Mahasenan KV, Bastian M, Gao M, Frost E, Ding D, Zorina-Lichtenwalter K, Jacobs J, Suckow MA, Schroeder VA, Wolter WR, Chang M, Mobashery S..  (2017)  Exploitation of Conformational Dynamics in Imparting Selective Inhibition for Related Matrix Metalloproteinases.,  8  (6): [PMID:28626528] [10.1021/acsmedchemlett.7b00130]

Source

Source(1):

• Scientific Literature