ID: ALA3628449

Max Phase: Preclinical

Molecular Formula: C25H31FN6O2

Molecular Weight: 466.56

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H31FN6O2/c1-2-31-11-13-32(14-12-31)10-3-15-34-20-7-5-19(6-8-20)29-24-21-16-18(26)4-9-23(21)28-17-22(24)25(33)30-27/h4-9,16-17H,2-3,10-15,27H2,1H3,(H,28,29)(H,30,33)

Standard InChI Key:  NMVMMUABJVCFAH-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: 466.56

Molecular Weight (Monoisotopic): 466.2493

AlogP: 3.13

#Rotatable Bonds: 9

Polar Surface Area: 95.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.81

CX Basic pKa: 8.30

CX LogP: 3.69

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: -1.73

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