ID: ALA1926716

Max Phase: Preclinical

Molecular Formula: C26H32N6O2S2

Molecular Weight: 524.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3cccs3)c(-c3cccs3)nc2n1

Standard InChI:  InChI=1S/C26H32N6O2S2/c1-4-32(5-2)14-8-7-13-27-18-17-21(29-26(33)34-6-3)28-25-22(18)30-23(19-11-9-15-35-19)24(31-25)20-12-10-16-36-20/h9-12,15-17H,4-8,13-14H2,1-3H3,(H2,27,28,29,31,33)

Standard InChI Key:  MSRCLZCSKKTAID-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: 524.72

Molecular Weight (Monoisotopic): 524.2028

AlogP: 6.58

#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: 5.62

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -1.31

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