ID: ALA1934118
Chembl Id: CHEMBL1934118
PubChem CID: 57400179
Max Phase: Preclinical
Molecular Formula: C28H30N2O2
Molecular Weight: 426.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3[C@H](O)[C@H]4O)ccc21
Standard InChI: InChI=1S/C28H30N2O2/c1-2-30-24-10-6-4-7-20(24)22-17-19(11-12-25(22)30)18-29-15-13-28(14-16-29)23-9-5-3-8-21(23)26(31)27(28)32/h3-12,17,26-27,31-32H,2,13-16,18H2,1H3/t26-,27+/m0/s1
Standard InChI Key: ARCLLIFCIKHDHP-RRPNLBNLSA-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: 426.56 | Molecular Weight (Monoisotopic): 426.2307 | AlogP: 4.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.63 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.17 | CX Basic pKa: 9.03 | CX LogP: 4.08 | CX LogD: 2.45 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.25 |
| 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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