| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3681374
Max Phase: Preclinical
Molecular Formula: C26H27Cl2F3N4O2
Molecular Weight: 555.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(NC[C@H]3CC[C@H](NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n[nH]c2C)c(Cl)c1
Standard InChI: InChI=1S/C26H27Cl2F3N4O2/c1-14-23(19-9-8-18(37-2)12-22(19)28)24(35-34-14)32-13-15-3-6-17(7-4-15)33-25(36)20-11-16(26(29,30)31)5-10-21(20)27/h5,8-12,15,17H,3-4,6-7,13H2,1-2H3,(H,33,36)(H2,32,34,35)/t15-,17-
Standard InChI Key: DOEWJZPYNWPPDF-JCNLHEQBSA-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 |
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Properties
| Molecular Weight: 555.43 | Molecular Weight (Monoisotopic): 554.1463 | AlogP: 7.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 4.40 | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -1.42 |
References
| 1. (2014) Cyclohexyl amide derivatives as CRF receptor antagonists, |
Source
Source(1):