| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3716995
Max Phase: Preclinical
Molecular Formula: C33H31N9O3
Molecular Weight: 601.67
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)Nc3ccc4cn[nH]c4c3)ccc21
Standard InChI: InChI=1S/C33H31N9O3/c34-30(43)29(10-5-15-37-33(35)36)42-28-14-12-21(32(44)39-23-13-11-22-19-38-41-26(22)18-23)17-27(28)40-31(42)20-6-4-9-25(16-20)45-24-7-2-1-3-8-24/h1-4,6-9,11-14,16-19,29H,5,10,15H2,(H2,34,43)(H,38,41)(H,39,44)(H4,35,36,37)/t29-/m1/s1
Standard InChI Key: IHCGUCMLVARRJW-GDLZYMKVSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Mas-related G-protein coupled receptor member X2 67 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: 601.67 | Molecular Weight (Monoisotopic): 601.2550 | AlogP: 4.91 | #Rotatable Bonds: 11 |
| Polar Surface Area: 189.82 | Molecular Species: BASE | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.68 | CX Basic pKa: 12.29 | CX LogP: 3.20 | CX LogD: 1.34 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: -1.27 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):