| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3729197
Max Phase: Preclinical
Molecular Formula: C26H28ClF3N2O3
Molecular Weight: 508.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1N(C[C@H]1CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC1)C(=O)C2(C)C
Standard InChI: InChI=1S/C26H28ClF3N2O3/c1-25(2)19-5-4-6-21(35-3)22(19)32(24(25)34)14-15-7-10-17(11-8-15)31-23(33)18-13-16(26(28,29)30)9-12-20(18)27/h4-6,9,12-13,15,17H,7-8,10-11,14H2,1-3H3,(H,31,33)/t15-,17-
Standard InChI Key: MLRSLDAUHHMFFB-JCNLHEQBSA-N
Associated Targets(Human)
Corticotropin releasing factor receptor 1 2996 Activities
Corticotropin releasing factor receptor 2 399 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 |
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Properties
| Molecular Weight: 508.97 | Molecular Weight (Monoisotopic): 508.1741 | AlogP: 5.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.36 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 5.65 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -1.07 |
References
| 1. (2011) Cyclohexyl amide derivatives as CRF receptor antagonists, |
Source
Source(1):