ID: ALA1934129
Chembl Id: CHEMBL1934129
PubChem CID: 57391502
Max Phase: Preclinical
Molecular Formula: C29H28F3N3O
Molecular Weight: 491.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccc(C(F)(F)F)cc5c4c3)CC2)c2ccccc21
Standard InChI: InChI=1S/C29H28F3N3O/c1-18(36)33-27-16-28(24-5-3-2-4-21(24)27)10-12-35(13-11-28)17-19-6-8-25-22(14-19)23-15-20(29(30,31)32)7-9-26(23)34-25/h2-9,14-15,27,34H,10-13,16-17H2,1H3,(H,33,36)/t27-/m1/s1
Standard InChI Key: MONSMMSOXZSPJM-HHHXNRCGSA-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: 491.56 | Molecular Weight (Monoisotopic): 491.2184 | AlogP: 6.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.13 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.46 | CX LogP: 5.01 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -0.58 |
| 1. Chen X, Mihalic J, Fan P, Liang L, Lindstrom M, Wong S, Ye Q, Fu Y, Jaen J, Chen JL, Dai K, Li L.. (2012) Discovery and characterization of a potent and selective antagonist of melanin-concentrating hormone receptor 2., 22 (1): [PMID:22123324] [10.1016/j.bmcl.2011.10.125] |
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