ID: ALA3798452
Chembl Id: CHEMBL3798452
PubChem CID: 127046612
Max Phase: Preclinical
Molecular Formula: C24H32Cl2N6
Molecular Weight: 475.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(CNc2ccnc(N3CCC4(CCN(C[C@@H]5CCCN5)C4)CC3)n2)c(Cl)c1
Standard InChI: InChI=1S/C24H32Cl2N6/c25-19-4-3-18(21(26)14-19)15-29-22-5-10-28-23(30-22)32-12-7-24(8-13-32)6-11-31(17-24)16-20-2-1-9-27-20/h3-5,10,14,20,27H,1-2,6-9,11-13,15-17H2,(H,28,29,30)/t20-/m0/s1
Standard InChI Key: ZALVCIBELBSJOR-FQEVSTJZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 475.47 | Molecular Weight (Monoisotopic): 474.2066 | AlogP: 4.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.32 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.93 | CX LogP: 4.33 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.30 |
| 1. Shukla L, Ajram LA, Begg M, Evans B, Graves RH, Hodgson ST, Lynn SM, Miah AH, Percy JM, Procopiou PA, Richards SA, Slack RJ.. (2016) 2,8-Diazaspiro[4.5]decan-8-yl)pyrimidin-4-amine potent CCR4 antagonists capable of inducing receptor endocytosis., 115 [PMID:26991939] [10.1016/j.ejmech.2016.02.058] |
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