ID: ALA4103124

Max Phase: Preclinical

Molecular Formula: C27H23BrN2O3

Molecular Weight: 423.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccc(OC)cc2)cc1.[Br-]

Standard InChI:  InChI=1S/C27H22N2O3.BrH/c1-31-20-11-7-18(8-12-20)25(30)17-29-16-15-23-22-5-3-4-6-24(22)28-26(23)27(29)19-9-13-21(32-2)14-10-19;/h3-16H,17H2,1-2H3;1H

Standard InChI Key:  OMUMYPIRJJDGSK-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: 423.49

Molecular Weight (Monoisotopic): 423.1703

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.39

CX Basic pKa:

CX LogP: 0.41

CX LogD: 0.41

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: 0.04

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