ID: ALA1934119
Chembl Id: CHEMBL1934119
PubChem CID: 57401967
Max Phase: Preclinical
Molecular Formula: C30H33N3O2
Molecular Weight: 467.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3[C@H](NC(C)=O)[C@H]4O)ccc21
Standard InChI: InChI=1S/C30H33N3O2/c1-3-33-26-11-7-5-8-22(26)24-18-21(12-13-27(24)33)19-32-16-14-30(15-17-32)25-10-6-4-9-23(25)28(29(30)35)31-20(2)34/h4-13,18,28-29,35H,3,14-17,19H2,1-2H3,(H,31,34)/t28-,29+/m0/s1
Standard InChI Key: WLKCGASCIGZQCK-URLMMPGGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 467.61 | Molecular Weight (Monoisotopic): 467.2573 | AlogP: 4.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.50 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: 9.11 | CX LogP: 3.80 | CX LogD: 2.09 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -0.45 |
| 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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