| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718857
Max Phase: Preclinical
Molecular Formula: C29H28N8O3S
Molecular Weight: 568.66
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)Nc3nccs3)ccc21
Standard InChI: InChI=1S/C29H28N8O3S/c30-25(38)24(10-5-13-33-28(31)32)37-23-12-11-19(27(39)36-29-34-14-15-41-29)17-22(23)35-26(37)18-6-4-9-21(16-18)40-20-7-2-1-3-8-20/h1-4,6-9,11-12,14-17,24H,5,10,13H2,(H2,30,38)(H4,31,32,33)(H,34,36,39)/t24-/m0/s1
Standard InChI Key: DCTNXOXLHAANJR-DEOSSOPVSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Mas-related G-protein coupled receptor member X2 67 Activities
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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: 568.66 | Molecular Weight (Monoisotopic): 568.2005 | AlogP: 4.49 | #Rotatable Bonds: 11 |
| Polar Surface Area: 174.03 | Molecular Species: BASE | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 12.09 | CX LogP: 3.09 | CX LogD: 1.36 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.09 | Np Likeness Score: -1.26 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):