ID: ALA3628447

Max Phase: Preclinical

Molecular Formula: C25H32N6O2

Molecular Weight: 448.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H32N6O2/c1-2-30-13-15-31(16-14-30)12-5-17-33-20-10-8-19(9-11-20)28-24-21-6-3-4-7-23(21)27-18-22(24)25(32)29-26/h3-4,6-11,18H,2,5,12-17,26H2,1H3,(H,27,28)(H,29,32)

Standard InChI Key:  FLXYCNFMDMEKBP-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: 448.57

Molecular Weight (Monoisotopic): 448.2587

AlogP: 2.99

#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: 13.83

CX Basic pKa: 8.30

CX LogP: 3.55

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: -1.50

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