ID: ALA3694282
Chembl Id: CHEMBL3694282
PubChem CID: 11718452
Max Phase: Preclinical
Molecular Formula: C21H24N6O3
Molecular Weight: 408.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNC(=O)Nc1ccc(-n2cnc(C(Cc3ccc(N)nc3)C(=O)O)c2)cc1
Standard InChI: InChI=1S/C21H24N6O3/c1-2-9-23-21(30)26-15-4-6-16(7-5-15)27-12-18(25-13-27)17(20(28)29)10-14-3-8-19(22)24-11-14/h3-8,11-13,17H,2,9-10H2,1H3,(H2,22,24)(H,28,29)(H2,23,26,30)
Standard InChI Key: SQPQZHRORMHFGV-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: 408.46 | Molecular Weight (Monoisotopic): 408.1910 | AlogP: 2.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 135.16 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.57 | CX Basic pKa: 7.64 | CX LogP: 0.63 | CX LogD: 0.53 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.04 |
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source(1):
