| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4204114
Max Phase: Preclinical
Molecular Formula: C21H20Cl2N4O
Molecular Weight: 415.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(CN2CCCCC2)cc1
Standard InChI: InChI=1S/C21H20Cl2N4O/c22-17-10-18(23)12-19(11-17)25-26-20(13-24)21(28)16-6-4-15(5-7-16)14-27-8-2-1-3-9-27/h4-7,10-12,25H,1-3,8-9,14H2/b26-20+
Standard InChI Key: DFMCFJUTCGNAEN-LHLOQNFPSA-N
Associated Targets(Human)
Rap guanine nucleotide exchange factor 4 11476 Activities
Rap guanine nucleotide exchange factor 3 15528 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.32 | Molecular Weight (Monoisotopic): 414.1014 | AlogP: 5.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.49 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.39 | CX Basic pKa: 8.19 | CX LogP: 4.09 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -1.44 |
References
| 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
Source(1):