furan-2-yl(4-(2-methylbenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone

ID: ALA5271818

Chembl Id: CHEMBL5271818

Max Phase: Preclinical

Molecular Formula: C20H18N4O2S

Molecular Weight: 378.46

Names and Identifiers

Canonical SMILES:  Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c(n1)sc1ccccc12

Standard InChI:  InChI=1S/C20H18N4O2S/c1-13-21-18(17-14-5-2-3-7-16(14)27-19(17)22-13)23-8-10-24(11-9-23)20(25)15-6-4-12-26-15/h2-7,12H,8-11H2,1H3

Standard InChI Key:  IHDSHXLLANPSBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271818

   ---

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: 378.46

Molecular Weight (Monoisotopic): 378.1150

AlogP: 3.71

#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: 3.01

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -2.13

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