ID: ALA3628456

Max Phase: Preclinical

Molecular Formula: C24H27N3O5

Molecular Weight: 437.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2ncc(C(=O)O)c(Nc3ccc(OCCCN4CCOCC4)cc3)c2c1

Standard InChI:  InChI=1S/C24H27N3O5/c1-30-19-7-8-22-20(15-19)23(21(16-25-22)24(28)29)26-17-3-5-18(6-4-17)32-12-2-9-27-10-13-31-14-11-27/h3-8,15-16H,2,9-14H2,1H3,(H,25,26)(H,28,29)

Standard InChI Key:  OMFICQJAXLCFDK-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: 437.50

Molecular Weight (Monoisotopic): 437.1951

AlogP: 3.79

#Rotatable Bonds: 9

Polar Surface Area: 93.15

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.26

CX Basic pKa: 7.58

CX LogP: 2.02

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.29

References

1. Medapi B, Suryadevara P, Renuka J, Sridevi JP, Yogeeswari P, Sriram D..  (2015)  4-Aminoquinoline derivatives as novel Mycobacterium tuberculosis GyrB inhibitors: Structural optimization, synthesis and biological evaluation.,  103  [PMID:26318054] [10.1016/j.ejmech.2015.06.032]

Source

Source(1):

• Scientific Literature