ID: ALA393290

Max Phase: Preclinical

Molecular Formula: C19H18N2

Molecular Weight: 274.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2ccccc2c1Cc1c(C)[nH]c2ccccc12

Standard InChI:  InChI=1S/C19H18N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-10,20-21H,11H2,1-2H3

Standard InChI Key:  SAHVNKPLKUYHAO-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: 274.37

Molecular Weight (Monoisotopic): 274.1470

AlogP: 4.86

#Rotatable Bonds: 2

Polar Surface Area: 31.58

Molecular Species: NEUTRAL

HBA: 0

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: -0.21

References

1. Pal C, Dey S, Mahato SK, Vinayagam J, Pradhan PK, Giri VS, Jaisankar P, Hossain T, Baruri S, Ray D, Biswas SM..  (2007)  Eco-friendly synthesis and study of new plant growth promoters: 3,3'-Diindolylmethane and its derivatives.,  17  (17): [PMID:17583501] [10.1016/j.bmcl.2007.06.025]

2. 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]

3. Pillaiyar T, Köse M, Sylvester K, Weighardt H, Thimm D, Borges G, Förster I, von Kügelgen I, Müller CE..  (2017)  Diindolylmethane Derivatives: Potent Agonists of the Immunostimulatory Orphan G Protein-Coupled Receptor GPR84.,  60  (9): [PMID:28406627] [10.1021/acs.jmedchem.6b01593]

Source

Source(1):

• Scientific Literature