ID: ALA3885289

Max Phase: Preclinical

Molecular Formula: C28H30N4O3

Molecular Weight: 470.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)N(CCN2CCN(NCc3ccccc3OCc3ccccc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C28H30N4O3/c33-27-24-11-5-6-12-25(24)32(28(27)34)19-16-30-14-17-31(18-15-30)29-20-23-10-4-7-13-26(23)35-21-22-8-2-1-3-9-22/h1-13,29H,14-21H2

Standard InChI Key:  BJASRUBTUINCFI-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: 470.57

Molecular Weight (Monoisotopic): 470.2318

AlogP: 3.12

#Rotatable Bonds: 9

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.39

CX LogP: 3.14

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -0.95

References

1. Chaudhari K, Surana S, Jain P, Patel HM..  (2016)  Mycobacterium Tuberculosis (MTB) GyrB inhibitors: An attractive approach for developing novel drugs against TB.,  124  [PMID:27569197] [10.1016/j.ejmech.2016.08.034]

Source

Source(1):

• Scientific Literature