| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3719266
Max Phase: Preclinical
Molecular Formula: C34H36N8O3
Molecular Weight: 604.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1ccccn1)C(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCNC(=N)N)C(N)=O
Standard InChI: InChI=1S/C34H36N8O3/c1-41(20-17-25-10-5-6-18-38-25)33(44)24-15-16-29-28(22-24)40-32(42(29)30(31(35)43)14-8-19-39-34(36)37)23-9-7-13-27(21-23)45-26-11-3-2-4-12-26/h2-7,9-13,15-16,18,21-22,30H,8,14,17,19-20H2,1H3,(H2,35,43)(H4,36,37,39)/t30-/m0/s1
Standard InChI Key: BRYPYUOISATLPO-PMERELPUSA-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 |
|---|
Associated Targets(non-human)
Mas-related G protein-coupled receptor X1 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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: 604.72 | Molecular Weight (Monoisotopic): 604.2910 | AlogP: 4.49 | #Rotatable Bonds: 13 |
| Polar Surface Area: 165.24 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 3.46 | CX LogD: 1.05 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.09 | Np Likeness Score: -1.20 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):