ID: ALA4747352

Max Phase: Preclinical

Molecular Formula: C29H24BrClN2

Molecular Weight: 435.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc12.[Br-]

Standard InChI:  InChI=1S/C29H24ClN2.BrH/c1-31(26-10-6-3-7-11-26)28-18-19-32(29-20-25(30)16-17-27(28)29)21-22-12-14-24(15-13-22)23-8-4-2-5-9-23;/h2-20H,21H2,1H3;1H/q+1;/p-1

Standard InChI Key:  MZZNCOYGGXEQPY-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: 435.98

Molecular Weight (Monoisotopic): 435.1623

AlogP: 7.26

#Rotatable Bonds: 5

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: 3.47

CX LogD: 3.47

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -0.61

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