| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3704567
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O5
Molecular Weight: 403.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(Nc2c(Nc3ccc(Cl)nc3O)c(=O)c2=O)C2(C)COC2)o1
Standard InChI: InChI=1S/C19H18ClN3O5/c1-9-3-5-11(28-9)17(19(2)7-27-8-19)23-14-13(15(24)16(14)25)21-10-4-6-12(20)22-18(10)26/h3-6,17,21,23H,7-8H2,1-2H3,(H,22,26)
Standard InChI Key: AFJOTRXLUOFBJR-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: 403.82 | Molecular Weight (Monoisotopic): 403.0935 | AlogP: 2.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.69 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -0.47 |
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):