ID: ALA34053
Chembl Id: CHEMBL34053
PubChem CID: 10525291
Max Phase: Preclinical
Molecular Formula: C26H32N2O2
Molecular Weight: 404.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCN(CC2CCCCC2)CC1)C1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C26H32N2O2/c29-26(27-20-14-16-28(17-15-20)18-19-8-2-1-3-9-19)25-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)25/h4-7,10-13,19-20,25H,1-3,8-9,14-18H2,(H,27,29)
Standard InChI Key: QDBACOKTSIEAAJ-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: 404.55 | Molecular Weight (Monoisotopic): 404.2464 | AlogP: 5.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.74 | CX LogP: 4.37 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.77 | Np Likeness Score: -0.81 |
| 1. Naya A, Sagara Y, Ohwaki K, Saeki T, Ichikawa D, Iwasawa Y, Noguchi K, Ohtake N.. (2001) Design, synthesis, and discovery of a novel CCR1 antagonist., 44 (9): [PMID:11311066] [10.1021/jm0004244] |
| 2. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E.. (2021) Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities., 210 [PMID:33310284] [10.1016/j.ejmech.2020.113085] |
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