ID: ALA3628522

Max Phase: Preclinical

Molecular Formula: C25H30N4O3

Molecular Weight: 434.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1

Standard InChI:  InChI=1S/C25H30N4O3/c1-2-28-13-15-29(16-14-28)12-5-17-32-20-10-8-19(9-11-20)27-24-21-6-3-4-7-23(21)26-18-22(24)25(30)31/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,27)(H,30,31)

Standard InChI Key:  FSPXQXFCDSPPRX-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: 434.54

Molecular Weight (Monoisotopic): 434.2318

AlogP: 4.08

#Rotatable Bonds: 9

Polar Surface Area: 77.93

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.02

CX Basic pKa: 8.34

CX LogP: 2.08

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.30

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