ID: ALA190780
Chembl Id: CHEMBL190780
PubChem CID: 11752320
Max Phase: Preclinical
Molecular Formula: C27H24F4N4O
Molecular Weight: 496.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cccc(-c2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1
Standard InChI: InChI=1S/C27H24F4N4O/c28-25-17-22(8-11-24(25)27(29,30)31)33-26(36)35(15-14-34-12-1-2-13-34)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-32/h3-11,16-17H,1-2,12-15H2,(H,33,36)
Standard InChI Key: XEZTZOZLTARYHV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 496.51 | Molecular Weight (Monoisotopic): 496.1886 | AlogP: 6.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 8.20 | CX LogP: 5.93 | CX LogD: 5.06 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.85 |
| 1. Palani A, Shapiro S, McBriar MD, Clader JW, Greenlee WJ, Spar B, Kowalski TJ, Farley C, Cook J, van Heek M, Weig B, O'neill K, Graziano M, Hawes B.. (2005) Biaryl ureas as potent and orally efficacious melanin concentrating hormone receptor 1 antagonists for the treatment of obesity., 48 (15): [PMID:16033253] [10.1021/jm0503852] |
| 2. Helal MA, Chittiboyina AG, Avery MA.. (2019) Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening., 29 (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741] |
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