ID: ALA5171669
Chembl Id: CHEMBL5171669
PubChem CID: 168269632
Max Phase: Preclinical
Molecular Formula: C24H18N4
Molecular Weight: 362.44
Associated Items:
Canonical SMILES: c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C24H18N4/c1-3-9-17(10-4-1)23-24(18-11-5-2-6-12-18)28-27-22(26-23)15-19-16-25-21-14-8-7-13-20(19)21/h1-14,16,25H,15H2
Standard InChI Key: ZRUREFLANVLNAL-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 362.44 | Molecular Weight (Monoisotopic): 362.1531 | AlogP: 5.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.18 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -0.61 |
| 1. Mahindra A, Jenkins L, Marsango S, Huggett M, Huggett M, Robinson L, Gillespie J, Rajamanickam M, Morrison A, McElroy S, Tikhonova IG, Milligan G, Jamieson AG.. (2022) Investigating the Structure-Activity Relationship of 1,2,4-Triazine G-Protein-Coupled Receptor 84 (GPR84) Antagonists., 65 (16.0): [PMID:35948061] [10.1021/acs.jmedchem.2c00804] |
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