furan-2-yl(4-(2,7,7-trimethyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone

ID: ALA5273189

Chembl Id: CHEMBL5273189

Max Phase: Preclinical

Molecular Formula: C22H26N4O2S

Molecular Weight: 410.54

Names and Identifiers

Canonical SMILES:  Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3

Standard InChI:  InChI=1S/C22H26N4O2S/c1-14-23-19(18-15-6-7-22(2,3)13-17(15)29-20(18)24-14)25-8-10-26(11-9-25)21(27)16-5-4-12-28-16/h4-5,12H,6-11,13H2,1-3H3

Standard InChI Key:  NJZNNXDITCGBSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273189

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 410.54

Molecular Weight (Monoisotopic): 410.1776

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 62.47

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.66

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.66

References

1. Figuerola-Asencio L, Morales P, Zhao P, Hurst DP, Sayed SS, Colón KL, Gómez-Cañas M, Fernández-Ruiz J, Croatt MP, Reggio PH, Abood ME, Jagerovic N..  (2023)  Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship.,  14  (1.0): [PMID:36655130] [10.1021/acsmedchemlett.2c00325]

Source

Source(1):

• Scientific Literature