ID: ALA1934121
Chembl Id: CHEMBL1934121
PubChem CID: 57401968
Max Phase: Preclinical
Molecular Formula: C30H33N3O
Molecular Weight: 451.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c2ccccc2c2cc(CN3CCC4(CC3)CC(NC(C)=O)c3ccccc34)ccc21
Standard InChI: InChI=1S/C30H33N3O/c1-3-33-28-11-7-5-8-23(28)25-18-22(12-13-29(25)33)20-32-16-14-30(15-17-32)19-27(31-21(2)34)24-9-4-6-10-26(24)30/h4-13,18,27H,3,14-17,19-20H2,1-2H3,(H,31,34)
Standard InChI Key: CXNTZUFNPDUZFN-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: 451.61 | Molecular Weight (Monoisotopic): 451.2624 | AlogP: 5.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.27 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.48 | CX LogP: 4.71 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -0.62 |
| 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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