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ID: ALA3717681
Max Phase: Preclinical
Molecular Formula: C33H34N8O3
Molecular Weight: 590.69
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)NCCc3ccccn3)ccc21
Standard InChI: InChI=1S/C33H34N8O3/c34-30(42)29(13-7-18-39-33(35)36)41-28-15-14-23(32(43)38-19-16-24-9-4-5-17-37-24)21-27(28)40-31(41)22-8-6-12-26(20-22)44-25-10-2-1-3-11-25/h1-6,8-12,14-15,17,20-21,29H,7,13,16,18-19H2,(H2,34,42)(H,38,43)(H4,35,36,39)/t29-/m0/s1
Standard InChI Key: WHNYQHWYHHGWHD-LJAQVGFWSA-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
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Mas-related G-protein coupled receptor member X2 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 590.69 | Molecular Weight (Monoisotopic): 590.2754 | AlogP: 4.15 | #Rotatable Bonds: 13 |
| Polar Surface Area: 174.03 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 3.24 | CX LogD: 0.82 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.08 | Np Likeness Score: -1.05 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):