ID: ALA1926715

Max Phase: Preclinical

Molecular Formula: C23H38N6O2

Molecular Weight: 430.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(CC)c(CC)nc2n1

Standard InChI:  InChI=1S/C23H38N6O2/c1-7-17-18(8-2)26-22-21(25-17)19(15-20(27-22)28-23(30)31-11-5)24-16(6)13-12-14-29(9-3)10-4/h15-16H,7-14H2,1-6H3,(H2,24,26,27,28,30)

Standard InChI Key:  PKKNQDNINSSYFZ-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: 430.60

Molecular Weight (Monoisotopic): 430.3056

AlogP: 4.64

#Rotatable Bonds: 12

Polar Surface Area: 92.27

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.79

CX Basic pKa: 10.32

CX LogP: 4.08

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.97

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