| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA502480
Max Phase: Preclinical
Molecular Formula: C37H45N7O2
Molecular Weight: 619.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21
Standard InChI: InChI=1S/C37H45N7O2/c1-25(2)34-36(45)39-31-12-11-29(43-20-18-42(19-21-43)24-26-8-6-5-7-9-26)23-30(31)35-38-32-22-27(10-13-33(32)44(34)35)37(46)41(4)28-14-16-40(3)17-15-28/h5-13,22-23,25,28,34H,14-21,24H2,1-4H3,(H,39,45)/t34-/m0/s1
Standard InChI Key: VWGBZQIJWXMOED-UMSFTDKQSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X2 67 Activities
Mas-related G-protein coupled receptor member X1 365 Activities
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Liver microsomes 16955 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 619.81 | Molecular Weight (Monoisotopic): 619.3635 | AlogP: 5.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.95 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 8.65 | CX LogP: 4.91 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.31 | Np Likeness Score: -1.17 |
References
| 1. Malik L, Kelly NM, Ma JN, Currier EA, Burstein ES, Olsson R.. (2009) Discovery of non-peptidergic MrgX1 and MrgX2 receptor agonists and exploration of an initial SAR using solid-phase synthesis., 19 (6): [PMID:19230660] [10.1016/j.bmcl.2009.01.085] |
Source
Source(1):