ID: ALA1934122
Chembl Id: CHEMBL1934122
PubChem CID: 57401969
Max Phase: Preclinical
Molecular Formula: C28H29N3O
Molecular Weight: 423.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H]1CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c2ccccc21
Standard InChI: InChI=1S/C28H29N3O/c1-19(32)29-27-17-28(24-8-4-2-7-22(24)27)12-14-31(15-13-28)18-20-10-11-26-23(16-20)21-6-3-5-9-25(21)30-26/h2-11,16,27,30H,12-15,17-18H2,1H3,(H,29,32)/t27-/m0/s1
Standard InChI Key: FYCCIHGGLTVNRX-MHZLTWQESA-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: 423.56 | Molecular Weight (Monoisotopic): 423.2311 | AlogP: 5.44 | #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: 9.49 | CX LogP: 4.13 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -0.26 |
| 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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