ID: ALA5283025
Chembl Id: CHEMBL5283025
Max Phase: Preclinical
Molecular Formula: C17H11N3O2
Molecular Weight: 289.29
Associated Items:
Canonical SMILES: N#C/C(=C\c1cn(-c2ccccn2)c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C17H11N3O2/c18-10-12(17(21)22)9-13-11-20(16-7-3-4-8-19-16)15-6-2-1-5-14(13)15/h1-9,11H,(H,21,22)/b12-9+
Standard InChI Key: PBSMJFLWDXXGJH-FMIVXFBMSA-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: 289.29 | Molecular Weight (Monoisotopic): 289.0851 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.91 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.48 | CX Basic pKa: 3.82 | CX LogP: 2.03 | CX LogD: -0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.25 |
| 1. Puri S, Juvale K.. (2020) Monocarboxylate transporter 1 and 4 inhibitors as potential therapeutics for treating solid tumours: A review with structure-activity relationship insights., 199 [PMID:32388280] [10.1016/j.ejmech.2020.112393] |
Source(1):
