ID: ALA3410689

Max Phase: Preclinical

Molecular Formula: C24H19N3O

Molecular Weight: 365.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O/N=C(/c1ccccc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C24H19N3O/c28-27-24(16-8-2-1-3-9-16)23(19-14-25-21-12-6-4-10-17(19)21)20-15-26-22-13-7-5-11-18(20)22/h1-15,23,25-26,28H/b27-24-

Standard InChI Key:  CHMQBARJOPYQOX-PNHLSOANSA-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: 365.44

Molecular Weight (Monoisotopic): 365.1528

AlogP: 5.66

#Rotatable Bonds: 4

Polar Surface Area: 64.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.61

CX Basic pKa: 2.66

CX LogP: 5.25

CX LogD: 4.41

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.21

Np Likeness Score: -0.14

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