ID: ALA509396
Chembl Id: CHEMBL509396
PubChem CID: 44561260
Max Phase: Preclinical
Molecular Formula: C22H32N4O2
Molecular Weight: 384.52
Molecule Type: Small molecule
Associated Items:
Synonyms: C-014C | C-014C|CHEMBL509396|BDBM50244050|N-Cycloheptyl-2-[4-(cyclopentylamino)piperidine-1-yl]-6,7-dimethoxyquinazolin-4-amine
Canonical SMILES: COc1cc2nc(NC3CCCC3)nc(NC3CCCCCC3)c2cc1OC
Standard InChI: InChI=1S/C22H32N4O2/c1-27-19-13-17-18(14-20(19)28-2)25-22(24-16-11-7-8-12-16)26-21(17)23-15-9-5-3-4-6-10-15/h13-16H,3-12H2,1-2H3,(H2,23,24,25,26)
Standard InChI Key: HZBKRPBMAVNOCZ-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 384.52 | Molecular Weight (Monoisotopic): 384.2525 | AlogP: 5.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.27 | CX LogP: 4.93 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -0.61 |
| 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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