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

ID: ALA5281110

Max Phase: Preclinical

Molecular Formula: C24H29N5O3S

Molecular Weight: 467.60

Names and Identifiers

Canonical SMILES:  O=C(c1ccco1)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1

Standard InChI:  InChI=1S/C24H29N5O3S/c30-24(18-5-3-13-32-18)29-9-7-28(8-10-29)22-21-17-4-1-2-6-19(17)33-23(21)26-20(25-22)16-27-11-14-31-15-12-27/h3,5,13H,1-2,4,6-12,14-16H2

Standard InChI Key:  QEVUAKDVSVJAFV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281110

   ---

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: 467.60

Molecular Weight (Monoisotopic): 467.1991

AlogP: 2.96

#Rotatable Bonds: 4

Polar Surface Area: 74.94

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -2.44

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