ID: ALA2435086

Max Phase: Preclinical

Molecular Formula: C22H17N3

Molecular Weight: 323.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cncc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1

Standard InChI:  InChI=1S/C22H17N3/c1-3-9-20-16(7-1)18(13-24-20)22(15-6-5-11-23-12-15)19-14-25-21-10-4-2-8-17(19)21/h1-14,22,24-25H

Standard InChI Key:  SPMXWAZPSFLJAG-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: 323.40

Molecular Weight (Monoisotopic): 323.1422

AlogP: 5.22

#Rotatable Bonds: 3

Polar Surface Area: 44.47

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: 5.18

CX LogP: 4.47

CX LogD: 4.46

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -0.40

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