ID: ALA1926722

Max Phase: Preclinical

Molecular Formula: C22H24N6O2S2

Molecular Weight: 468.61

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H24N6O2S2/c1-4-30-22(29)25-17-13-14(23-9-10-28(2)3)18-21(24-17)27-20(16-8-6-12-32-16)19(26-18)15-7-5-11-31-15/h5-8,11-13H,4,9-10H2,1-3H3,(H2,23,24,25,27,29)

Standard InChI Key:  DZRVSXQHWIKCTG-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: 468.61

Molecular Weight (Monoisotopic): 468.1402

AlogP: 5.02

#Rotatable Bonds: 8

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: 8.75

CX LogP: 4.33

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.34

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