ID: ALA459464
Chembl Id: CHEMBL459464
PubChem CID: 44561334
Max Phase: Preclinical
Molecular Formula: C25H37N5O
Molecular Weight: 423.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(NC3CCCCCC3)nc(N3CCC(N4CCCC4)CC3)nc2c1
Standard InChI: InChI=1S/C25H37N5O/c1-31-21-10-11-22-23(18-21)27-25(28-24(22)26-19-8-4-2-3-5-9-19)30-16-12-20(13-17-30)29-14-6-7-15-29/h10-11,18-20H,2-9,12-17H2,1H3,(H,26,27,28)
Standard InChI Key: DZSXOSFSUGNQQK-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 423.61 | Molecular Weight (Monoisotopic): 423.2998 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.52 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.66 | CX LogP: 4.80 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -1.15 |
| 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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