ID: ALA3403274

Max Phase: Preclinical

Molecular Formula: C23H25ClN4OS

Molecular Weight: 441.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(C)cc(N3CCC(NC(=S)Nc4ccc(Cl)cc4)CC3)c2c1

Standard InChI:  InChI=1S/C23H25ClN4OS/c1-15-13-22(20-14-19(29-2)7-8-21(20)25-15)28-11-9-18(10-12-28)27-23(30)26-17-5-3-16(24)4-6-17/h3-8,13-14,18H,9-12H2,1-2H3,(H2,26,27,30)

Standard InChI Key:  SVUYKBAXBQFPGA-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: 441.00

Molecular Weight (Monoisotopic): 440.1438

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 49.42

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.41

CX Basic pKa: 8.71

CX LogP: 4.64

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.71

References

1. Medapi B, Renuka J, Saxena S, Sridevi JP, Medishetti R, Kulkarni P, Yogeeswari P, Sriram D..  (2015)  Design and synthesis of novel quinoline-aminopiperidine hybrid analogues as Mycobacterium tuberculosis DNA gyraseB inhibitors.,  23  (9): [PMID:25801151] [10.1016/j.bmc.2015.03.004]

Source

Source(1):

• Scientific Literature