ID: ALA2420776

Max Phase: Preclinical

Molecular Formula: C15H17ClN2S

Molecular Weight: 292.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1

Standard InChI:  InChI=1S/C15H17ClN2S/c16-13-3-5-14(6-4-13)18-9-7-17(8-10-18)12-15-2-1-11-19-15/h1-6,11H,7-10,12H2

Standard InChI Key:  HRSTWOYEDHKWAG-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: 292.84

Molecular Weight (Monoisotopic): 292.0801

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.68

CX LogP: 4.17

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -2.54

References

1. Abdelfattah MA, Lehmann J, Abadi AH..  (2013)  Discovery of highly potent and selective D4 ligands by interactive SAR study.,  23  (18): [PMID:23920439] [10.1016/j.bmcl.2013.07.033]

Source

Source(1):

• Scientific Literature