| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3681395
Max Phase: Preclinical
Molecular Formula: C21H25ClF3N3O
Molecular Weight: 427.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(C)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
Standard InChI: InChI=1S/C21H25ClF3N3O/c1-3-16-10-13(2)28(27-16)12-14-4-7-17(8-5-14)26-20(29)18-11-15(21(23,24)25)6-9-19(18)22/h6,9-11,14,17H,3-5,7-8,12H2,1-2H3,(H,26,29)/t14-,17-
Standard InChI Key: KUKANTJOKSAEMK-CZIWCDLHSA-N
Associated Targets(Human)
Corticotropin releasing factor receptor 2 399 Activities
Corticotropin releasing factor receptor 1 2996 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 427.90 | Molecular Weight (Monoisotopic): 427.1638 | AlogP: 5.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 3.39 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.95 |
References
| 1. (2014) Cyclohexyl amide derivatives as CRF receptor antagonists, |
Source
Source(1):