ID: ALA4069555

Max Phase: Preclinical

Molecular Formula: C25H24BrClN4

Molecular Weight: 495.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1nccc2[nH]c(CC3CCCC3)c(CN(c3ccccc3)c3ncccc3Br)c12

Standard InChI:  InChI=1S/C25H24BrClN4/c26-20-11-6-13-29-25(20)31(18-9-2-1-3-10-18)16-19-22(15-17-7-4-5-8-17)30-21-12-14-28-24(27)23(19)21/h1-3,6,9-14,17,30H,4-5,7-8,15-16H2

Standard InChI Key:  ZOGXTLRRISSJFV-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: 495.85

Molecular Weight (Monoisotopic): 494.0873

AlogP: 7.44

#Rotatable Bonds: 6

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.16

CX Basic pKa: 4.14

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -0.72

References

1. Jose G, Suresha Kumara TH, Sowmya HBV, Sriram D, Guru Row TN, Hosamani AA, More SS, Janardhan B, Harish BG, Telkar S, Ravikumar YS..  (2017)  Synthesis, molecular docking, antimycobacterial and antimicrobial evaluation of new pyrrolo[3,2-c]pyridine Mannich bases.,  131  [PMID:28340368] [10.1016/j.ejmech.2017.03.015]

Source

Source(1):

• Scientific Literature