ID: ALA5275705
Chembl Id: CHEMBL5275705
Max Phase: Preclinical
Molecular Formula: C18H14N4O3
Molecular Weight: 334.34
Associated Items:
Canonical SMILES: CC1(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)NC(=O)NC1=O
Standard InChI: InChI=1S/C18H14N4O3/c1-18(16(24)21-17(25)22-18)11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(23)20-14/h2-9H,1H3,(H,19,20,23)(H2,21,22,24,25)
Standard InChI Key: SBPOIJPCJCMVPV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.34 | Molecular Weight (Monoisotopic): 334.1066 | AlogP: 1.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.91 | CX Basic pKa: 4.66 | CX LogP: 1.57 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.80 |
| 1. Damale MG, Pathan SK, Shinde DB, Patil RH, Arote RB, Sangshetti JN.. (2020) Insights of tankyrases: A novel target for drug discovery., 207 [PMID:32877803] [10.1016/j.ejmech.2020.112712] |
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