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ID: ALA5285121
Max Phase: Preclinical
Molecular Formula: C23H28N4O3S
Molecular Weight: 440.57
Associated Items:
Representations
Canonical SMILES: COCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
Standard InChI: InChI=1S/C23H28N4O3S/c1-23(2)7-6-15-17(13-23)31-21-19(15)20(24-18(25-21)14-29-3)26-8-10-27(11-9-26)22(28)16-5-4-12-30-16/h4-5,12H,6-11,13-14H2,1-3H3
Standard InChI Key: MQGZYBVSSPPBRA-UHFFFAOYSA-N
Associated Targets(Human)
GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)
CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 440.57 | Molecular Weight (Monoisotopic): 440.1882 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.41 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.58 |
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):