ID: ALA3694281
Chembl Id: CHEMBL3694281
PubChem CID: 11508406
Max Phase: Preclinical
Molecular Formula: C19H26N4O2
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCC(n2cnc(C(Cc3ccc(N)nc3)C(=O)O)c2)CC1
Standard InChI: InChI=1S/C19H26N4O2/c1-19(2)7-5-14(6-8-19)23-11-16(22-12-23)15(18(24)25)9-13-3-4-17(20)21-10-13/h3-4,10-12,14-15H,5-9H2,1-2H3,(H2,20,21)(H,24,25)
Standard InChI Key: WEGXHKRQVOAGFJ-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: 342.44 | Molecular Weight (Monoisotopic): 342.2056 | AlogP: 3.41 | #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: 3.65 | CX Basic pKa: 7.65 | CX LogP: 1.34 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: 0.38 |
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source(1):
