ID: ALA4086705

Max Phase: Preclinical

Molecular Formula: C24H19BrN2O

Molecular Weight: 351.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2[nH]c3ccccc3c2cc[n+]1CC(=O)c1ccc2ccccc2c1.[Br-]

Standard InChI:  InChI=1S/C24H18N2O.BrH/c1-16-24-21(20-8-4-5-9-22(20)25-24)12-13-26(16)15-23(27)19-11-10-17-6-2-3-7-18(17)14-19;/h2-14H,15H2,1H3;1H

Standard InChI Key:  GRVOMBPLALAETK-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: 351.43

Molecular Weight (Monoisotopic): 351.1492

AlogP: 4.95

#Rotatable Bonds: 3

Polar Surface Area: 36.74

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa:

CX LogP: -0.18

CX LogD: -0.18

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: 0.03

References

1. Venkataramana Reddy PO, Mishra S, Tantak MP, Nikhil K, Sadana R, Shah K, Kumar D..  (2017)  Design, synthesis and in vitro cytotoxicity studies of novel β-carbolinium bromides.,  27  (6): [PMID:28254167] [10.1016/j.bmcl.2017.02.010]

Source

Source(1):

• Scientific Literature