| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3704563
Max Phase: Preclinical
Molecular Formula: C22H23N3O6
Molecular Weight: 425.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cccc(Nc2c(NC(c3ccco3)C3(C)COC3)c(=O)c2=O)c1O
Standard InChI: InChI=1S/C22H23N3O6/c1-22(10-30-11-22)20(14-8-5-9-31-14)24-16-15(18(27)19(16)28)23-13-7-4-6-12(17(13)26)21(29)25(2)3/h4-9,20,23-24,26H,10-11H2,1-3H3
Standard InChI Key: UNCINWBLAXGFOS-UHFFFAOYSA-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: 425.44 | Molecular Weight (Monoisotopic): 425.1587 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| 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: 1.71 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.63 |
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):