ID: ALA2420773

Max Phase: Preclinical

Molecular Formula: C17H22N2OS

Molecular Weight: 302.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccccc1N1CCN(Cc2cccs2)CC1

Standard InChI:  InChI=1S/C17H22N2OS/c1-2-20-17-8-4-3-7-16(17)19-11-9-18(10-12-19)14-15-6-5-13-21-15/h3-8,13H,2,9-12,14H2,1H3

Standard InChI Key:  HDONYUOCHXODQS-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: 302.44

Molecular Weight (Monoisotopic): 302.1453

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.45

CX LogP: 3.76

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -2.24

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