ID: ALA4094445

Max Phase: Preclinical

Molecular Formula: C21H19BrN2O2

Molecular Weight: 331.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)C[n+]2ccc3c([nH]c4ccccc43)c2C)cc1.[Br-]

Standard InChI:  InChI=1S/C21H18N2O2.BrH/c1-14-21-18(17-5-3-4-6-19(17)22-21)11-12-23(14)13-20(24)15-7-9-16(25-2)10-8-15;/h3-12H,13H2,1-2H3;1H

Standard InChI Key:  DMFAXJMBVAPMSJ-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: 331.40

Molecular Weight (Monoisotopic): 331.1441

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 45.97

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa:

CX LogP: -1.33

CX LogD: -1.33

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: 0.02

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