rac-6-(2,5-dimethylthiophen-3-yl)-1,6-dihydropyrimidine hydrochloride

ID: ALA3823354

Chembl Id: CHEMBL3823354

PubChem CID: 127052655

Max Phase: Preclinical

Molecular Formula: C10H13ClN2S

Molecular Weight: 192.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C2C=CN=CN2)c(C)s1.Cl

Standard InChI:  InChI=1S/C10H12N2S.ClH/c1-7-5-9(8(2)13-7)10-3-4-11-6-12-10;/h3-6,10H,1-2H3,(H,11,12);1H

Standard InChI Key:  ZOWXAGKEABVIBM-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

Calculated Properties

Molecular Weight: 192.29

Molecular Weight (Monoisotopic): 192.0721

AlogP: 2.55

#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: 9.14

CX LogP: 2.48

CX LogD: 0.81

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.73

Np Likeness Score: -0.62

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