ID: ALA3799514
Chembl Id: CHEMBL3799514
PubChem CID: 127046787
Max Phase: Preclinical
Molecular Formula: C25H32Cl2N6O
Molecular Weight: 503.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(C(=O)C4CCCN4)C3)CC2)n1
Standard InChI: InChI=1S/C25H32Cl2N6O/c1-31(16-18-4-5-19(26)15-20(18)27)22-6-11-29-24(30-22)32-12-7-25(8-13-32)9-14-33(17-25)23(34)21-3-2-10-28-21/h4-6,11,15,21,28H,2-3,7-10,12-14,16-17H2,1H3
Standard InChI Key: XJDIUCAMHVODIH-UHFFFAOYSA-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: 503.48 | Molecular Weight (Monoisotopic): 502.2015 | AlogP: 3.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.60 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 4.22 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.67 | Np Likeness Score: -1.31 |
| 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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