ID: ALA1926726

Max Phase: Preclinical

Molecular Formula: C30H38N6O2S

Molecular Weight: 546.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1nc(NC(C)CCCN(CC)CC)c2c(n1)SC(c1ccccc1)C(c1ccccc1)=N2

Standard InChI:  InChI=1S/C30H38N6O2S/c1-5-36(6-2)20-14-15-21(4)31-27-25-28(34-29(33-27)35-30(37)38-7-3)39-26(23-18-12-9-13-19-23)24(32-25)22-16-10-8-11-17-22/h8-13,16-19,21,26H,5-7,14-15,20H2,1-4H3,(H2,31,33,34,35,37)

Standard InChI Key:  QPAPXDIFCXITEA-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: 546.74

Molecular Weight (Monoisotopic): 546.2777

AlogP: 6.94

#Rotatable Bonds: 12

Polar Surface Area: 91.74

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.50

CX Basic pKa: 10.32

CX LogP: 7.00

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.88

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