(4-(2,7-dimethylbenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)(furan-2-yl)methanone

ID: ALA5278170

Chembl Id: CHEMBL5278170

Max Phase: Preclinical

Molecular Formula: C21H20N4O2S

Molecular Weight: 392.48

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)sc1nc(C)nc(N3CCN(C(=O)c4ccco4)CC3)c12

Standard InChI:  InChI=1S/C21H20N4O2S/c1-13-5-6-15-17(12-13)28-20-18(15)19(22-14(2)23-20)24-7-9-25(10-8-24)21(26)16-4-3-11-27-16/h3-6,11-12H,7-10H2,1-2H3

Standard InChI Key:  IWADAVHHSVNXCQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278170

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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: 392.48

Molecular Weight (Monoisotopic): 392.1307

AlogP: 4.02

#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: 3.25

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -2.10

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