| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3704571
Max Phase: Preclinical
Molecular Formula: C24H27N3O6
Molecular Weight: 453.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O
Standard InChI: InChI=1S/C24H27N3O6/c1-5-27(4)23(31)14-7-6-8-15(19(14)28)25-17-18(21(30)20(17)29)26-22(24(3)11-32-12-24)16-10-9-13(2)33-16/h6-10,22,25-26,28H,5,11-12H2,1-4H3/t22-/m0/s1
Standard InChI Key: QUKXEAVCHJVKEA-QFIPXVFZSA-N
Associated Targets(Human)
CXCR1 Tchem Interleukin-8 receptor A (2256 Activities)
CXCR2 Tchem Interleukin-8 receptor B (3491 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: 453.50 | Molecular Weight (Monoisotopic): 453.1900 | AlogP: 2.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.06 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -0.61 |
References
| 1. (2015) Disubstituted 3,4-diamino-3-cyclobutene-1,2-dione compounds for use in the treatment of chemokine-mediated pathologies, |
Source
Source(1):