| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3681372
Max Phase: Preclinical
Molecular Formula: C20H28ClN5O
Molecular Weight: 389.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1[nH]nc(NC[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)c1C
Standard InChI: InChI=1S/C20H28ClN5O/c1-4-18-12(2)19(26-25-18)23-10-14-5-7-16(8-6-14)24-20(27)17-9-15(21)11-22-13(17)3/h9,11,14,16H,4-8,10H2,1-3H3,(H,24,27)(H2,23,25,26)/t14-,16-
Standard InChI Key: KQQMWFWXNSJHJA-KOMQPUFPSA-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: 389.93 | Molecular Weight (Monoisotopic): 389.1982 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 4.62 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.49 |
References
| 1. (2014) Cyclohexyl amide derivatives as CRF receptor antagonists, |
Source
Source(1):