| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3593341
Max Phase: Preclinical
Molecular Formula: C17H14ClF3N4O2
Molecular Weight: 398.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)c(Cl)c2)no1
Standard InChI: InChI=1S/C17H14ClF3N4O2/c1-16(2,3)14-7-12(25-27-14)15(26)13(8-22)24-23-9-4-5-10(11(18)6-9)17(19,20)21/h4-7,23H,1-3H3/b24-13+
Standard InChI Key: KXGWGWPOHUROGS-ZMOGYAJESA-N
Associated Targets(Human)
RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
Associated Targets(non-human)
Rapgef4 Rap guanine nucleotide exchange factor 4 (114 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: 398.77 | Molecular Weight (Monoisotopic): 398.0757 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.28 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.76 | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.60 |
References
| 1. Ye N, Zhu Y, Chen H, Liu Z, Mei FC, Wild C, Chen H, Cheng X, Zhou J.. (2015) Structure-Activity Relationship Studies of Substituted 2-(Isoxazol-3-yl)-2-oxo-N'-phenyl-acetohydrazonoyl Cyanide Analogues: Identification of Potent Exchange Proteins Directly Activated by cAMP (EPAC) Antagonists., 58 (15): [PMID:26151319] [10.1021/acs.jmedchem.5b00635] |
Source
Source(1):