ID: ALA4756022

Max Phase: Preclinical

Molecular Formula: C23H20BrClN2

Molecular Weight: 359.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(c1ccccc1)c1cc[n+](Cc2ccccc2)c2cc(Cl)ccc12.[Br-]

Standard InChI:  InChI=1S/C23H20ClN2.BrH/c1-25(20-10-6-3-7-11-20)22-14-15-26(17-18-8-4-2-5-9-18)23-16-19(24)12-13-21(22)23;/h2-16H,17H2,1H3;1H/q+1;/p-1

Standard InChI Key:  KRBZLQWSZXWRBW-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 359.88

Molecular Weight (Monoisotopic): 359.1310

AlogP: 5.60

#Rotatable Bonds: 4

Polar Surface Area: 7.12

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.68

References

1. Serrán-Aguilera L,Mariotto E,Rubbini G,Castro Navas FF,Marco C,Carrasco-Jiménez MP,Ballarotto M,Macchiarulo A,Hurtado-Guerrero R,Viola G,Lopez-Cara LC.  (2020)  Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.,  207  [PMID:32977218] [10.1016/j.ejmech.2020.112797]

Source

Source(1):

• Scientific Literature