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ID: ALA5271818
Max Phase: Preclinical
Molecular Formula: C20H18N4O2S
Molecular Weight: 378.46
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c(n1)sc1ccccc12
Standard InChI: InChI=1S/C20H18N4O2S/c1-13-21-18(17-14-5-2-3-7-16(14)27-19(17)22-13)23-8-10-24(11-9-23)20(25)15-6-4-12-26-15/h2-7,12H,8-11H2,1H3
Standard InChI Key: IHDSHXLLANPSBW-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: 378.46 | Molecular Weight (Monoisotopic): 378.1150 | AlogP: 3.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.01 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -2.13 |
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):