| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3728009
Max Phase: Preclinical
Molecular Formula: C28H31N3OS
Molecular Weight: 457.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=S)N[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C28H31N3OS/c1-32-24-15-9-8-14-23(24)29-28(33)30-26-22-16-18-31(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,25-27H,16-19H2,1H3,(H2,29,30,33)/t26-,27?/m1/s1
Standard InChI Key: PVIGSSNGUGUCED-AVJYQCBHSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Associated Targets(non-human)
Mas-related G-protein coupled receptor member X1 44 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 457.64 | Molecular Weight (Monoisotopic): 457.2188 | AlogP: 5.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.53 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.38 | CX Basic pKa: 8.95 | CX LogP: 5.78 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -0.36 |
References
| 1. (2012) Methods and compositions for treating or preventing pruritis, |
Source
Source(1):