ID: ALA3628460

Max Phase: Preclinical

Molecular Formula: C24H28N4O4

Molecular Weight: 436.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2ncc(C(=O)O)c(Nc3ccc(NCCCN4CCOCC4)cc3)c2c1

Standard InChI:  InChI=1S/C24H28N4O4/c1-31-19-7-8-22-20(15-19)23(21(16-26-22)24(29)30)27-18-5-3-17(4-6-18)25-9-2-10-28-11-13-32-14-12-28/h3-8,15-16,25H,2,9-14H2,1H3,(H,26,27)(H,29,30)

Standard InChI Key:  ILIQEYWZNWIGTR-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: 436.51

Molecular Weight (Monoisotopic): 436.2111

AlogP: 3.82

#Rotatable Bonds: 9

Polar Surface Area: 95.95

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.25

CX Basic pKa: 7.69

CX LogP: 1.50

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.31

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