ID: ALA4095370

Max Phase: Preclinical

Molecular Formula: C31H25BrN2O

Molecular Weight: 441.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2c(cc[n+]1CC(=O)c1ccc3ccccc3c1)c1ccccc1n2Cc1ccccc1.[Br-]

Standard InChI:  InChI=1S/C31H25N2O.BrH/c1-22-31-28(27-13-7-8-14-29(27)33(31)20-23-9-3-2-4-10-23)17-18-32(22)21-30(34)26-16-15-24-11-5-6-12-25(24)19-26;/h2-19H,20-21H2,1H3;1H/q+1;/p-1

Standard InChI Key:  SRTZBUGHWZCYGJ-UHFFFAOYSA-M

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: 441.55

Molecular Weight (Monoisotopic): 441.1961

AlogP: 6.47

#Rotatable Bonds: 5

Polar Surface Area: 25.88

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -0.36

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