| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3716921
Max Phase: Preclinical
Molecular Formula: C33H33N7O4
Molecular Weight: 591.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccccc4)c2)n3[C@@H](CCCNC(=N)N)C(N)=O)cc1
Standard InChI: InChI=1S/C33H33N7O4/c1-43-24-15-13-23(14-16-24)38-32(42)22-12-17-28-27(20-22)39-31(40(28)29(30(34)41)11-6-18-37-33(35)36)21-7-5-10-26(19-21)44-25-8-3-2-4-9-25/h2-5,7-10,12-17,19-20,29H,6,11,18H2,1H3,(H2,34,41)(H,38,42)(H4,35,36,37)/t29-/m0/s1
Standard InChI Key: VYMPYDJQKTVXPX-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
| 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: 591.67 | Molecular Weight (Monoisotopic): 591.2594 | AlogP: 5.05 | #Rotatable Bonds: 12 |
| Polar Surface Area: 170.37 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 4.27 | CX LogD: 1.86 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.08 | Np Likeness Score: -0.95 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):