ID: ALA4088060

Max Phase: Preclinical

Molecular Formula: C22H22N4O4S

Molecular Weight: 438.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1COc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCCCCC5)cc2N1

Standard InChI:  InChI=1S/C22H22N4O4S/c27-17-11-30-15-8-7-12(9-14(15)24-17)10-23-21(29)19-25-20(28)18-13-5-3-1-2-4-6-16(13)31-22(18)26-19/h7-9H,1-6,10-11H2,(H,23,29)(H,24,27)(H,25,26,28)

Standard InChI Key:  SPBFQBQZZSCDQE-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: 438.51

Molecular Weight (Monoisotopic): 438.1362

AlogP: 2.90

#Rotatable Bonds: 3

Polar Surface Area: 113.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.43

CX Basic pKa: 0.55

CX LogP: 3.08

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.70

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