ID: ALA2420778

Max Phase: Preclinical

Molecular Formula: C15H18N2OS

Molecular Weight: 274.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(N2CCN(Cc3cccs3)CC2)cc1

Standard InChI:  InChI=1S/C15H18N2OS/c18-14-5-3-13(4-6-14)17-9-7-16(8-10-17)12-15-2-1-11-19-15/h1-6,11,18H,7-10,12H2

Standard InChI Key:  UCIZFJJDTYKVFG-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: 274.39

Molecular Weight (Monoisotopic): 274.1140

AlogP: 2.78

#Rotatable Bonds: 3

Polar Surface Area: 26.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.30

CX Basic pKa: 7.72

CX LogP: 3.26

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.91

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