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ID: ALA3717645
Max Phase: Preclinical
Molecular Formula: C36H37FN8O3
Molecular Weight: 648.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
Standard InChI: InChI=1S/C36H37FN8O3/c37-26-12-14-27(15-13-26)43-18-20-44(21-19-43)35(47)25-11-16-31-30(23-25)42-34(45(31)32(33(38)46)10-5-17-41-36(39)40)24-6-4-9-29(22-24)48-28-7-2-1-3-8-28/h1-4,6-9,11-16,22-23,32H,5,10,17-21H2,(H2,38,46)(H4,39,40,41)/t32-/m0/s1
Standard InChI Key: DYFZGWGXKHXHBT-YTTGMZPUSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Mas-related G-protein coupled receptor member X2 67 Activities
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Associated Targets(non-human)
Mas-related G protein-coupled receptor X1 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mas-related G-protein coupled receptor member X2 8 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: 648.74 | Molecular Weight (Monoisotopic): 648.2973 | AlogP: 4.89 | #Rotatable Bonds: 11 |
| Polar Surface Area: 155.59 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 4.52 | CX LogD: 2.10 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.09 | Np Likeness Score: -1.23 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):