ID: ALA4207208
Chembl Id: CHEMBL4207208
PubChem CID: 135348499
Max Phase: Preclinical
Molecular Formula: C17H13Cl2N3O3
Molecular Weight: 378.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)cc1OC
Standard InChI: InChI=1S/C17H13Cl2N3O3/c1-24-15-4-3-10(5-16(15)25-2)17(23)14(9-20)22-21-13-7-11(18)6-12(19)8-13/h3-8,21H,1-2H3/b22-14+
Standard InChI Key: SKUVCXDKVRMNKF-HYARGMPZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 378.21 | Molecular Weight (Monoisotopic): 377.0334 | AlogP: 4.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.71 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.46 | CX Basic pKa: ┄ | CX LogP: 5.01 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -1.07 |
| 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] |
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