ID: ALA1934117
Chembl Id: CHEMBL1934117
PubChem CID: 57400178
Max Phase: Preclinical
Molecular Formula: C26H26N2O
Molecular Weight: 382.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O[C@H]1Cc2ccccc2C12CCN(Cc1ccc3[nH]c4ccccc4c3c1)CC2
Standard InChI: InChI=1S/C26H26N2O/c29-25-16-19-5-1-3-7-22(19)26(25)11-13-28(14-12-26)17-18-9-10-24-21(15-18)20-6-2-4-8-23(20)27-24/h1-10,15,25,27,29H,11-14,16-17H2/t25-/m0/s1
Standard InChI Key: YFFSPSDGYBLKMB-VWLOTQADSA-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: 382.51 | Molecular Weight (Monoisotopic): 382.2045 | AlogP: 4.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.24 | CX LogP: 4.42 | CX LogD: 2.59 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: 0.16 |
| 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] |
Source(1):
