| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3704572
Max Phase: Preclinical
Molecular Formula: C23H24ClN3O6
Molecular Weight: 473.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)o1
Standard InChI: InChI=1S/C23H24ClN3O6/c1-11-5-8-14(33-11)21(23(2)9-32-10-23)26-17-16(19(29)20(17)30)25-13-7-6-12(24)15(18(13)28)22(31)27(3)4/h5-8,21,25-26,28H,9-10H2,1-4H3/t21-/m0/s1
Standard InChI Key: JVOHPOBSHINFNU-NRFANRHFSA-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: 473.91 | Molecular Weight (Monoisotopic): 473.1354 | AlogP: 3.18 | #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: 7.39 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -0.62 |
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):