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

ID: ALA5282587

Chembl Id: CHEMBL5282587

Max Phase: Preclinical

Molecular Formula: C23H28N4O2S

Molecular Weight: 424.57

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3

Standard InChI:  InChI=1S/C23H28N4O2S/c1-15-24-20(19-16-7-8-23(2,3)14-18(16)30-21(19)25-15)26-9-5-10-27(12-11-26)22(28)17-6-4-13-29-17/h4,6,13H,5,7-12,14H2,1-3H3

Standard InChI Key:  HQSFJZSVDOXKCM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5282587

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Associated Targets(Human)

GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 424.57Molecular Weight (Monoisotopic): 424.1933AlogP: 4.46#Rotatable Bonds: 2
Polar Surface Area: 62.47Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.67CX LogP: 4.81CX LogD: 4.81
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.61Np Likeness Score: -1.74

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