| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715864
Max Phase: Preclinical
Molecular Formula: C30H35N7O3
Molecular Weight: 541.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCNC(=N)N)C(N)=O
Standard InChI: InChI=1S/C30H35N7O3/c1-2-3-16-34-29(39)21-14-15-25-24(19-21)36-28(37(25)26(27(31)38)13-8-17-35-30(32)33)20-9-7-12-23(18-20)40-22-10-5-4-6-11-22/h4-7,9-12,14-15,18-19,26H,2-3,8,13,16-17H2,1H3,(H2,31,38)(H,34,39)(H4,32,33,35)/t26-/m0/s1
Standard InChI Key: TZWMNSNPDWLTGZ-SANMLTNESA-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: 541.66 | Molecular Weight (Monoisotopic): 541.2801 | AlogP: 4.32 | #Rotatable Bonds: 13 |
| Polar Surface Area: 161.14 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 3.74 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.10 | Np Likeness Score: -0.82 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):