ID: ALA1926718

Max Phase: Preclinical

Molecular Formula: C28H32N6O2

Molecular Weight: 484.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1

Standard InChI:  InChI=1S/C28H32N6O2/c1-4-34(5-2)18-17-29-22-19-23(31-28(35)36-6-3)30-27-26(22)32-24(20-13-9-7-10-14-20)25(33-27)21-15-11-8-12-16-21/h7-16,19H,4-6,17-18H2,1-3H3,(H2,29,30,31,33,35)

Standard InChI Key:  YVQSJYXSHOBEEX-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: 484.60

Molecular Weight (Monoisotopic): 484.2587

AlogP: 5.68

#Rotatable Bonds: 10

Polar Surface Area: 92.27

Molecular Species: BASE

HBA: 7

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: 5.49

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.03

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