ID: ALA2110934
Chembl Id: CHEMBL2110934
Cas Number: 37855-92-8
PubChem CID: 38298
Max Phase: Unknown
Molecular Formula: C18H18N2O
Molecular Weight: 278.36
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(4): Azanator maleate | NSC-295279 | SCH 15280 | SCH-15280
Canonical SMILES: CN1CCC(=C2c3ccccc3Oc3ncccc32)CC1
Standard InChI: InChI=1S/C18H18N2O/c1-20-11-8-13(9-12-20)17-14-5-2-3-7-16(14)21-18-15(17)6-4-10-19-18/h2-7,10H,8-9,11-12H2,1H3
Standard InChI Key: ALIOEEFZPKWPAV-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: Yes | 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: 278.36 | Molecular Weight (Monoisotopic): 278.1419 | AlogP: 3.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 25.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.75 | CX LogP: 2.92 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -0.32 |
| 1. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
| 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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