ID: ALA4206634
Chembl Id: CHEMBL4206634
PubChem CID: 135348561
Max Phase: Preclinical
Molecular Formula: C15H8Cl3N3O
Molecular Weight: 352.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C15H8Cl3N3O/c16-10-3-1-2-9(4-10)15(22)14(8-19)21-20-13-6-11(17)5-12(18)7-13/h1-7,20H/b21-14+
Standard InChI Key: BDQPEKLTBASNLN-KGENOOAVSA-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: 352.61 | Molecular Weight (Monoisotopic): 350.9733 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.25 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.45 | CX Basic pKa: ┄ | CX LogP: 5.93 | CX LogD: 4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -1.46 |
| 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):
