ID: ALA4078848

Max Phase: Preclinical

Molecular Formula: C30H23BrN2O2

Molecular Weight: 443.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c3[nH]c4ccccc4c3cc[n+]2CC(=O)c2ccc3ccccc3c2)cc1.[Br-]

Standard InChI:  InChI=1S/C30H22N2O2.BrH/c1-34-24-14-12-21(13-15-24)30-29-26(25-8-4-5-9-27(25)31-29)16-17-32(30)19-28(33)23-11-10-20-6-2-3-7-22(20)18-23;/h2-18H,19H2,1H3;1H

Standard InChI Key:  MKBWEPLDARESLS-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: 443.53

Molecular Weight (Monoisotopic): 443.1754

AlogP: 6.32

#Rotatable Bonds: 5

Polar Surface Area: 45.97

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.39

CX Basic pKa:

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 0.01

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