ID: ALA2435084

Max Phase: Preclinical

Molecular Formula: C21H16N2O

Molecular Weight: 312.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1coc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1

Standard InChI:  InChI=1S/C21H16N2O/c1-3-8-18-14(6-1)16(12-22-18)21(20-10-5-11-24-20)17-13-23-19-9-4-2-7-15(17)19/h1-13,21-23H

Standard InChI Key:  OZBBMWRTARCJOD-UHFFFAOYSA-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: 312.37

Molecular Weight (Monoisotopic): 312.1263

AlogP: 5.42

#Rotatable Bonds: 3

Polar Surface Area: 44.72

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 5

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: -0.41

References

1. Roy S, Gajbhiye R, Mandal M, Pal C, Meyyapan A, Mukherjee J, Jaisankar P.  (2013)  Synthesis and antibacterial evaluation of 3,3-diindolylmethane derivatives,  [10.1007/s00044-013-0737-7]

Source

Source(1):

• Scientific Literature