ID: ALA3885251

Max Phase: Preclinical

Molecular Formula: C28H29ClN4O3

Molecular Weight: 505.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)N(CCN2CCN(NCc3ccccc3OCc3ccccc3)CC2)c2ccc(Cl)cc21

Standard InChI:  InChI=1S/C28H29ClN4O3/c29-23-10-11-25-24(18-23)27(34)28(35)33(25)17-14-31-12-15-32(16-13-31)30-19-22-8-4-5-9-26(22)36-20-21-6-2-1-3-7-21/h1-11,18,30H,12-17,19-20H2

Standard InChI Key:  DRRXDXZREZDTGB-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: 505.02

Molecular Weight (Monoisotopic): 504.1928

AlogP: 3.77

#Rotatable Bonds: 9

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.32

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.11

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