ID: ALA3694278
Chembl Id: CHEMBL3694278
PubChem CID: 11538853
Max Phase: Preclinical
Molecular Formula: C20H17ClN4O2S
Molecular Weight: 412.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(Cc3csc4ccc(Cl)cc34)cn2)cn1
Standard InChI: InChI=1S/C20H17ClN4O2S/c21-14-2-3-18-15(6-14)13(10-28-18)8-25-9-17(24-11-25)16(20(26)27)5-12-1-4-19(22)23-7-12/h1-4,6-7,9-11,16H,5,8H2,(H2,22,23)(H,26,27)
Standard InChI Key: OUEPOKZKQATUTC-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: 412.90 | Molecular Weight (Monoisotopic): 412.0761 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.03 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.16 | CX Basic pKa: 7.65 | CX LogP: 2.17 | CX LogD: 2.08 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.85 |
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source(1):
