| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3730179
Max Phase: Preclinical
Molecular Formula: C30H33NO
Molecular Weight: 423.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(O)/C=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
Standard InChI: InChI=1S/C30H33NO/c1-21-17-22(2)19-26(18-21)28(32)20-27-23-13-15-31(16-14-23)30(27)29(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,17-20,23,28-30,32H,13-16H2,1-2H3/b27-20+
Standard InChI Key: OZBJHOWASPNNLC-NHFJDJAPSA-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 |
|---|
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: 423.60 | Molecular Weight (Monoisotopic): 423.2562 | AlogP: 6.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.06 | CX LogP: 6.44 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: 0.19 |
References
| 1. (2012) Methods and compositions for treating or preventing pruritis, |
Source
Source(1):