ID: ALA1484306
Chembl Id: CHEMBL1484306
PubChem CID: 3193014
Max Phase: Preclinical
Molecular Formula: C21H24N4O2S
Molecular Weight: 396.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)CC3
Standard InChI: InChI=1S/C21H24N4O2S/c1-13-5-6-15-17(12-13)28-20-18(15)19(22-14(2)23-20)24-7-9-25(10-8-24)21(26)16-4-3-11-27-16/h3-4,11,13H,5-10,12H2,1-2H3
Standard InChI Key: HXELDYRZCKHWSK-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 396.52 | Molecular Weight (Monoisotopic): 396.1620 | AlogP: 3.68 | #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: 4.67 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -2.17 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. 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] |
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