ID: ALA3797462
Chembl Id: CHEMBL3797462
PubChem CID: 127047440
Max Phase: Preclinical
Molecular Formula: C27H32ClFN6O3
Molecular Weight: 543.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2nc(N3CCC(N(C)C(=O)[C@H]4CCCN4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC
Standard InChI: InChI=1S/C27H32ClFN6O3/c1-34(26(36)21-5-4-10-30-21)17-8-11-35(12-9-17)27-32-22-15-24(38-3)23(37-2)14-18(22)25(33-27)31-20-7-6-16(28)13-19(20)29/h6-7,13-15,17,21,30H,4-5,8-12H2,1-3H3,(H,31,32,33)/t21-/m1/s1
Standard InChI Key: WEQOJZXISUCIHX-OAQYLSRUSA-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: 543.04 | Molecular Weight (Monoisotopic): 542.2208 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.85 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 4.06 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.45 | Np Likeness Score: -1.41 |
| 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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