ID: ALA3694280
Chembl Id: CHEMBL3694280
PubChem CID: 11601466
Max Phase: Preclinical
Molecular Formula: C14H14N4O2
Molecular Weight: 270.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
Standard InChI: InChI=1S/C14H14N4O2/c1-2-5-18-8-12(17-9-18)11(14(19)20)6-10-3-4-13(15)16-7-10/h1,3-4,7-9,11H,5-6H2,(H2,15,16)(H,19,20)
Standard InChI Key: OVRMEGOFIXQTHY-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: Small molecule | 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: 270.29 | Molecular Weight (Monoisotopic): 270.1117 | AlogP: 0.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.03 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.53 | CX Basic pKa: 7.65 | CX LogP: -0.83 | CX LogD: -0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.27 |
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source(1):
