ID: ALA4209871
Chembl Id: CHEMBL4209871
PubChem CID: 142446107
Max Phase: Preclinical
Molecular Formula: C17H11Cl2N3O3
Molecular Weight: 376.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)cc1
Standard InChI: InChI=1S/C17H11Cl2N3O3/c1-25-17(24)11-4-2-10(3-5-11)16(23)15(9-20)22-21-14-7-12(18)6-13(19)8-14/h2-8,21H,1H3/b22-15+
Standard InChI Key: DYCDITXSJPTAII-PXLXIMEGSA-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: 376.20 | Molecular Weight (Monoisotopic): 375.0177 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.55 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.43 | CX Basic pKa: ┄ | CX LogP: 5.33 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.37 | Np Likeness Score: -1.06 |
| 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):
