ID: ALA1934120
Chembl Id: CHEMBL1934120
PubChem CID: 57394991
Max Phase: Preclinical
Molecular Formula: C30H33N3O
Molecular Weight: 451.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3CC4NC(C)=O)ccc21
Standard InChI: InChI=1S/C30H33N3O/c1-3-33-27-11-7-5-9-24(27)25-18-22(12-13-28(25)33)20-32-16-14-30(15-17-32)26-10-6-4-8-23(26)19-29(30)31-21(2)34/h4-13,18,29H,3,14-17,19-20H2,1-2H3,(H,31,34)
Standard InChI Key: XIAPDIGMKMGOTB-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: 5.41 | #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: 9.29 | CX LogP: 4.71 | CX LogD: 2.83 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.48 |
| 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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