ID: ALA3628448

Max Phase: Preclinical

Molecular Formula: C26H34N6O3

Molecular Weight: 478.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H34N6O3/c1-3-31-12-14-32(15-13-31)11-4-16-35-20-7-5-19(6-8-20)29-25-22-17-21(34-2)9-10-24(22)28-18-23(25)26(33)30-27/h5-10,17-18H,3-4,11-16,27H2,1-2H3,(H,28,29)(H,30,33)

Standard InChI Key:  JBAKTOQVABZRQH-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: 478.60

Molecular Weight (Monoisotopic): 478.2692

AlogP: 3.00

#Rotatable Bonds: 10

Polar Surface Area: 104.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa: 8.10

CX LogP: 3.39

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: -1.40

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