ID: ALA3410687

Max Phase: Preclinical

Molecular Formula: C24H18BrN3O

Molecular Weight: 444.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O/N=C(/c1ccc(Br)cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C24H18BrN3O/c25-16-11-9-15(10-12-16)24(28-29)23(19-13-26-21-7-3-1-5-17(19)21)20-14-27-22-8-4-2-6-18(20)22/h1-14,23,26-27,29H/b28-24-

Standard InChI Key:  ZOFSXVMZDDWJNA-COOPMVRXSA-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: 444.33

Molecular Weight (Monoisotopic): 443.0633

AlogP: 6.42

#Rotatable Bonds: 4

Polar Surface Area: 64.17

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.09

CX Basic pKa: 2.11

CX LogP: 6.02

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.17

Np Likeness Score: -0.28

References

1. Grosso C, Cardoso AL, Lemos A, Varela J, Rodrigues MJ, Custódio L, Barreira L, Pinho e Melo TM, Pinho e Melo TM..  (2015)  Novel approach to bis(indolyl)methanes: de novo synthesis of 1-hydroxyiminomethyl derivatives with anti-cancer properties.,  93  [PMID:25644672] [10.1016/j.ejmech.2015.01.050]

Source

Source(1):

• Scientific Literature