ID: ALA453594
Chembl Id: CHEMBL453594
PubChem CID: 44561172
Max Phase: Preclinical
Molecular Formula: C27H40FN5O2
Molecular Weight: 485.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2nc(N3CCC(N4CCC(F)CC4)CC3)nc(NC3CCCCCC3)c2cc1OC
Standard InChI: InChI=1S/C27H40FN5O2/c1-34-24-17-22-23(18-25(24)35-2)30-27(31-26(22)29-20-7-5-3-4-6-8-20)33-15-11-21(12-16-33)32-13-9-19(28)10-14-32/h17-21H,3-16H2,1-2H3,(H,29,30,31)
Standard InChI Key: BHPCVVBZXHQNET-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 485.65 | Molecular Weight (Monoisotopic): 485.3166 | AlogP: 5.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.75 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.05 | CX LogP: 4.44 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.57 | Np Likeness Score: -0.92 |
| 1. Yokoyama K, Ishikawa N, Igarashi S, Kawano N, Hattori K, Miyazaki T, Ogino S, Matsumoto Y, Takeuchi M, Ohta M.. (2008) Discovery of potent CCR4 antagonists: Synthesis and structure-activity relationship study of 2,4-diaminoquinazolines., 16 (14): [PMID:18539035] [10.1016/j.bmc.2008.05.036] |
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