ID: ALA3628452

Max Phase: Preclinical

Molecular Formula: C26H35N7O2

Molecular Weight: 477.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(OC)cc34)cc2)CC1

Standard InChI:  InChI=1S/C26H35N7O2/c1-3-32-13-15-33(16-14-32)12-4-11-28-19-5-7-20(8-6-19)30-25-22-17-21(35-2)9-10-24(22)29-18-23(25)26(34)31-27/h5-10,17-18,28H,3-4,11-16,27H2,1-2H3,(H,29,30)(H,31,34)

Standard InChI Key:  UCVUNZDFVKPWSR-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: 477.61

Molecular Weight (Monoisotopic): 477.2852

AlogP: 3.03

#Rotatable Bonds: 10

Polar Surface Area: 107.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa: 8.40

CX LogP: 3.02

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: -1.42

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