ID: ALA5272561
Chembl Id: CHEMBL5272561
Max Phase: Preclinical
Molecular Formula: C22H16N8O
Molecular Weight: 408.43
Associated Items:
Canonical SMILES: O=C(Nc1cncnc1)c1cc2cc(Nc3nccc(-c4cccnc4)n3)ccc2[nH]1
Standard InChI: InChI=1S/C22H16N8O/c31-21(27-17-11-24-13-25-12-17)20-9-15-8-16(3-4-18(15)29-20)28-22-26-7-5-19(30-22)14-2-1-6-23-10-14/h1-13,29H,(H,27,31)(H,26,28,30)
Standard InChI Key: IKGZAFVPNLGXKT-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: 408.43 | Molecular Weight (Monoisotopic): 408.1447 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.33 | CX Basic pKa: 4.26 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.66 |
| 1. Qin J, Chen X, Liu W, Chen J, Liu W, Xia Y, Li Z, Li M, Wang S, Yuan Q, Qiu Y, Wu Z, Fang M.. (2022) Discovery of 5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)-1H-indole-2-carboxamide derivatives as novel anti-cancer agents targeting Nur77., 244 [PMID:36274272] [10.1016/j.ejmech.2022.114849] |
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