ID: ALA1926714

Max Phase: Preclinical

Molecular Formula: C21H34N6O2

Molecular Weight: 402.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H34N6O2/c1-7-27(8-2)12-10-11-14(4)22-17-13-18(26-21(28)29-9-3)25-20-19(17)23-15(5)16(6)24-20/h13-14H,7-12H2,1-6H3,(H2,22,24,25,26,28)

Standard InChI Key:  CUSZZQWSAOXSHQ-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: 402.54

Molecular Weight (Monoisotopic): 402.2743

AlogP: 4.13

#Rotatable Bonds: 10

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: 2.68

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.08

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