(S)-6-(2-methylbenzo[b]thiophen-3-yl)-1,6-dihydropyrimidine

ID: ALA3823832

Chembl Id: CHEMBL3823832

PubChem CID: 89750383

Max Phase: Preclinical

Molecular Formula: C13H12N2S

Molecular Weight: 228.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc2ccccc2c1[C@@H]1C=CN=CN1

Standard InChI:  InChI=1S/C13H12N2S/c1-9-13(11-6-7-14-8-15-11)10-4-2-3-5-12(10)16-9/h2-8,11H,1H3,(H,14,15)/t11-/m0/s1

Standard InChI Key:  RQSGXVVELWHRNI-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA3823832

   (4S)-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine

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

Calculated Properties

Molecular Weight: 228.32

Molecular Weight (Monoisotopic): 228.0721

AlogP: 3.40

#Rotatable Bonds: 1

Polar Surface Area: 24.39

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.12

CX LogP: 2.93

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.41

References

1. Shao L, Campbell UC, Fang QK, Powell NA, Campbell JE, Jones PG, Hanania T, Alexandrov V, Morganstern I, Sabath E, Zhong HM, Large TH, Spear KL.  (2016)  In vivo phenotypic drug discovery: applying a behavioral assay to the discovery and optimization of novel antipsychotic agents,  7  (6): [10.1039/C6MD00128A]

Source

Source(1):

• Scientific Literature