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

ID: ALA5273001

Chembl Id: CHEMBL5273001

Max Phase: Preclinical

Molecular Formula: C19H20N4O2S

Molecular Weight: 368.46

Names and Identifiers

Canonical SMILES:  O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1

Standard InChI:  InChI=1S/C19H20N4O2S/c24-19(14-5-3-11-25-14)23-9-7-22(8-10-23)17-16-13-4-1-2-6-15(13)26-18(16)21-12-20-17/h3,5,11-12H,1-2,4,6-10H2

Standard InChI Key:  URUYNFLFXWMQIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273001

   ---

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: 368.46

Molecular Weight (Monoisotopic): 368.1307

AlogP: 3.13

#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: 3.66

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -2.40

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