ID: ALA3628450

Max Phase: Preclinical

Molecular Formula: C26H31F3N6O2

Molecular Weight: 516.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccc(C(F)(F)F)cc34)cc2)CC1

Standard InChI:  InChI=1S/C26H31F3N6O2/c1-2-34-11-13-35(14-12-34)10-3-15-37-20-7-5-19(6-8-20)32-24-21-16-18(26(27,28)29)4-9-23(21)31-17-22(24)25(36)33-30/h4-9,16-17H,2-3,10-15,30H2,1H3,(H,31,32)(H,33,36)

Standard InChI Key:  AHLKLRDDXSSMDS-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: 516.57

Molecular Weight (Monoisotopic): 516.2461

AlogP: 4.01

#Rotatable Bonds: 9

Polar Surface Area: 95.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa: 8.30

CX LogP: 4.43

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -1.62

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