ID: ALA3319503

Max Phase: Preclinical

Molecular Formula: C17H13ClN2

Molecular Weight: 280.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1

Standard InChI:  InChI=1S/C17H13ClN2/c18-13-5-6-17-15(9-13)12(10-19-17)8-14-7-11-3-1-2-4-16(11)20-14/h1-7,9-10,19-20H,8H2

Standard InChI Key:  OSTIXKKSSZMBPY-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: 280.76

Molecular Weight (Monoisotopic): 280.0767

AlogP: 4.89

#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: 4.63

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -0.71

References

1. Winston-McPherson GN, Shu D, Tang W..  (2014)  Synthesis and biological evaluation of 2,3'-diindolylmethanes as agonists of aryl hydrocarbon receptor.,  24  (16): [PMID:24997686] [10.1016/j.bmcl.2014.06.009]

2. Winston-McPherson GN, Xie H, Yang K, Li X, Shu D, Tang W..  (2019)  Discovery of 2,3'-diindolylmethanes as a novel class of PCSK9 modulators.,  29  (16): [PMID:31227343] [10.1016/j.bmcl.2019.06.014]

Source

Source(1):

• Scientific Literature