ID: ALA2420777

Max Phase: Preclinical

Molecular Formula: C15H16Cl2N2S

Molecular Weight: 327.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1Cl

Standard InChI:  InChI=1S/C15H16Cl2N2S/c16-14-4-3-12(10-15(14)17)19-7-5-18(6-8-19)11-13-2-1-9-20-13/h1-4,9-10H,5-8,11H2

Standard InChI Key:  JKFIWLJVMRKLFE-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: 327.28

Molecular Weight (Monoisotopic): 326.0411

AlogP: 4.38

#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: 7.57

CX LogP: 4.77

CX LogD: 4.38

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -2.56

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