| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3701193
Max Phase: Preclinical
Molecular Formula: C20H21N3O5
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(Nc2c(Nc3cccn(C)c3=O)c(=O)c2=O)C2(C)COC2)o1
Standard InChI: InChI=1S/C20H21N3O5/c1-11-6-7-13(28-11)18(20(2)9-27-10-20)22-15-14(16(24)17(15)25)21-12-5-4-8-23(3)19(12)26/h4-8,18,21-22H,9-10H2,1-3H3
Standard InChI Key: OPERBRRAPQWVBD-UHFFFAOYSA-N
Associated Targets(Human)
CXCR1 Tchem Interleukin-8 receptor A (2256 Activities)
CXCR2 Tchem Interleukin-8 receptor B (3491 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: 383.40 | Molecular Weight (Monoisotopic): 383.1481 | AlogP: 1.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -0.57 |
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):