ID: ALA2286376

Max Phase: Preclinical

Molecular Formula: C15H14ClN3

Molecular Weight: 271.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(CN2CCN=C2c2ccccc2)cn1

Standard InChI:  InChI=1S/C15H14ClN3/c16-14-7-6-12(10-18-14)11-19-9-8-17-15(19)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2

Standard InChI Key:  AVLQTAMRGHJZDQ-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: 271.75

Molecular Weight (Monoisotopic): 271.0876

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 28.49

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.61

CX LogP: 2.82

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -1.25

References

1. KAGABU S, SAKOU M, IWAYA K, KIRIYAMA K.  (2001)  Synthesis and Acaricidal Activity of 1-Arylmethyl-2-arylimidazolidines,  26  (4): [10.1584/jpestics.26.393]

Source

Source(1):

• Scientific Literature