ID: ALA5280998
Chembl Id: CHEMBL5280998
Max Phase: Preclinical
Molecular Formula: C12H11NO4
Molecular Weight: 233.22
Associated Items:
Canonical SMILES: N#C/C(=C\c1ccc(OCCO)cc1)C(=O)O
Standard InChI: InChI=1S/C12H11NO4/c13-8-10(12(15)16)7-9-1-3-11(4-2-9)17-6-5-14/h1-4,7,14H,5-6H2,(H,15,16)/b10-7+
Standard InChI Key: DAPMAHDYORYPJP-JXMROGBWSA-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: 233.22 | Molecular Weight (Monoisotopic): 233.0688 | AlogP: 1.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.55 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.03 | CX Basic pKa: ┄ | CX LogP: 1.10 | CX LogD: -2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: -0.28 |
| 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] |
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