ID: ALA5268352
Chembl Id: CHEMBL5268352
Max Phase: Preclinical
Molecular Formula: C12H10BrNO3
Molecular Weight: 296.12
Associated Items:
Canonical SMILES: N#C/C(=C\c1ccc(OCCBr)cc1)C(=O)O
Standard InChI: InChI=1S/C12H10BrNO3/c13-5-6-17-11-3-1-9(2-4-11)7-10(8-14)12(15)16/h1-4,7H,5-6H2,(H,15,16)/b10-7+
Standard InChI Key: MQIBBXQCRJJCQO-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: 296.12 | Molecular Weight (Monoisotopic): 294.9844 | AlogP: 2.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.32 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.03 | CX Basic pKa: ┄ | CX LogP: 2.64 | CX LogD: -0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.51 | Np Likeness Score: -0.49 |
| 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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