ID: ALA3410688

Max Phase: Preclinical

Molecular Formula: C26H22BrN3O

Molecular Weight: 472.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C(/C(=N\O)c2ccc(Br)cc2)c2cn(C)c3ccccc23)c2ccccc21

Standard InChI:  InChI=1S/C26H22BrN3O/c1-29-15-21(19-7-3-5-9-23(19)29)25(26(28-31)17-11-13-18(27)14-12-17)22-16-30(2)24-10-6-4-8-20(22)24/h3-16,25,31H,1-2H3/b28-26-

Standard InChI Key:  GKEHNTISMJQVJI-SGEDCAFJSA-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: 472.39

Molecular Weight (Monoisotopic): 471.0946

AlogP: 6.44

#Rotatable Bonds: 4

Polar Surface Area: 42.45

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.14

CX Basic pKa: 2.17

CX LogP: 6.47

CX LogD: 5.22

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: -0.48

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