ID: ALA4217436
Chembl Id: CHEMBL4217436
PubChem CID: 135348516
Max Phase: Preclinical
Molecular Formula: C20H17ClF3N3O
Molecular Weight: 407.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C20H17ClF3N3O/c1-19(2,3)13-6-4-12(5-7-13)18(28)17(11-25)27-26-16-9-14(20(22,23)24)8-15(21)10-16/h4-10,26H,1-3H3/b27-17+
Standard InChI Key: WXBRCDRBPHNBQB-WPWMEQJKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 407.82 | Molecular Weight (Monoisotopic): 407.1012 | AlogP: 5.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.25 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.51 | CX Basic pKa: ┄ | CX LogP: 7.15 | CX LogD: 5.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.50 |
| 1. Liu Z, Zhu Y, Chen H, Wang P, Mei FC, Ye N, Cheng X, Zhou J.. (2017) Structure-activity relationships of 2-substituted phenyl-N-phenyl-2-oxoacetohydrazonoyl cyanides as novel antagonists of exchange proteins directly activated by cAMP (EPACs)., 27 (23): [PMID:29100797] [10.1016/j.bmcl.2017.10.056] |
Source(1):
