ID: ALA557673

Max Phase: Preclinical

Molecular Formula: C23H18N4O2S

Molecular Weight: 414.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C23H18N4O2S/c28-30(29,18-11-5-2-6-12-18)26-22-15-21-23(25-20-14-8-7-13-19(20)24-21)27(22)16-17-9-3-1-4-10-17/h1-15,26H,16H2

Standard InChI Key:  UDMWGWVSQAZLRW-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: 414.49

Molecular Weight (Monoisotopic): 414.1150

AlogP: 4.43

#Rotatable Bonds: 5

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.02

CX Basic pKa: 2.00

CX LogP: 4.68

CX LogD: 4.25

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.18

References

1. Park H, Li M, Choi J, Cho H, Ham SW..  (2009)  Structure-based virtual screening approach to identify novel classes of Cdc25B phosphatase inhibitors.,  19  (15): [PMID:19500977] [10.1016/j.bmcl.2009.05.078]

Source

Source(1):

• Scientific Literature