ID: ALA518386
Chembl Id: CHEMBL518386
PubChem CID: 44581150
Max Phase: Preclinical
Molecular Formula: C28H35ClN4O4
Molecular Weight: 527.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(C(O)c3ccc(Cl)cc3)c2cc1OC
Standard InChI: InChI=1S/C28H35ClN4O4/c1-36-24-14-22-23(15-25(24)37-2)30-28(31-26(22)27(35)19-5-7-20(29)8-6-19)32-12-9-21(10-13-32)33-11-3-4-18(16-33)17-34/h5-8,14-15,18,21,27,34-35H,3-4,9-13,16-17H2,1-2H3
Standard InChI Key: RSOCATRKPYCPKS-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 |
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| Molecular Weight: 527.07 | Molecular Weight (Monoisotopic): 526.2347 | AlogP: 4.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.18 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 9.39 | CX LogP: 3.60 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -0.57 |
| 1. Yokoyama K, Ishikawa N, Igarashi S, Kawano N, Masuda N, Hamaguchi W, Yamasaki S, Koganemaru Y, Hattori K, Miyazaki T, Ogino S, Matsumoto Y, Takeuchi M, Ohta M.. (2009) Potent and orally bioavailable CCR4 antagonists: Synthesis and structure-activity relationship study of 2-aminoquinazolines., 17 (1): [PMID:19081254] [10.1016/j.bmc.2008.11.020] |
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