ID: ALA1926719

Max Phase: Preclinical

Molecular Formula: C24H28N6O2S2

Molecular Weight: 496.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3cccs3)c(-c3cccs3)nc2n1

Standard InChI:  InChI=1S/C24H28N6O2S2/c1-4-30(5-2)12-11-25-16-15-19(27-24(31)32-6-3)26-23-20(16)28-21(17-9-7-13-33-17)22(29-23)18-10-8-14-34-18/h7-10,13-15H,4-6,11-12H2,1-3H3,(H2,25,26,27,29,31)

Standard InChI Key:  WURFFRHAMZEZAK-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: 496.66

Molecular Weight (Monoisotopic): 496.1715

AlogP: 5.80

#Rotatable Bonds: 10

Polar Surface Area: 92.27

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.79

CX Basic pKa: 9.30

CX LogP: 5.04

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.38

References

1. Mathew B, Srivastava S, Ross LJ, Suling WJ, White EL, Woolhiser LK, Lenaerts AJ, Reynolds RC..  (2011)  Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors.,  19  (23): [PMID:22024272] [10.1016/j.bmc.2011.09.062]

Source

Source(1):

• Scientific Literature