ID: ALA4209371
Chembl Id: CHEMBL4209371
PubChem CID: 145966100
Max Phase: Preclinical
Molecular Formula: C21H13Cl2N3O
Molecular Weight: 394.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H13Cl2N3O/c22-17-10-18(23)12-19(11-17)25-26-20(13-24)21(27)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,25H/b26-20+
Standard InChI Key: MQXDKOZFNSUHSO-LHLOQNFPSA-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 |
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| Molecular Weight: 394.26 | Molecular Weight (Monoisotopic): 393.0436 | AlogP: 5.83 | #Rotatable Bonds: 5 |
| 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: 5.46 | CX Basic pKa: ┄ | CX LogP: 6.97 | CX LogD: 5.44 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -1.10 |
| 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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