ID: ALA1929426

Max Phase: Preclinical

Molecular Formula: C27H34N6O2S2

Molecular Weight: 538.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3cccs3)c(-c3cccs3)nc2n1

Standard InChI:  InChI=1S/C27H34N6O2S2/c1-5-33(6-2)14-8-11-18(4)28-19-17-22(30-27(34)35-7-3)29-26-23(19)31-24(20-12-9-15-36-20)25(32-26)21-13-10-16-37-21/h9-10,12-13,15-18H,5-8,11,14H2,1-4H3,(H2,28,29,30,32,34)

Standard InChI Key:  UQHUKJZLCWQNFZ-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: 538.74

Molecular Weight (Monoisotopic): 538.2185

AlogP: 6.97

#Rotatable Bonds: 12

Polar Surface Area: 92.27

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.79

CX Basic pKa: 10.32

CX LogP: 6.03

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -1.14

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