ID: ALA1276569
Chembl Id: CHEMBL1276569
Cas Number: 119825-06-8
PubChem CID: 2807472
Max Phase: Preclinical
Molecular Formula: C21H16N2O2
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
Standard InChI: InChI=1S/C21H16N2O2/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-11,19H,23H2,1H3
Standard InChI Key: WUJXZJYOTMYIOZ-UHFFFAOYSA-N
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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: 328.37 | Molecular Weight (Monoisotopic): 328.1212 | AlogP: 4.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.68 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.81 |
| 1. Kamdar NR, Haveliwala DD, Mistry PT, Patel SK.. (2010) Design, synthesis and in vitro evaluation of antitubercular and antimicrobial activity of some novel pyranopyrimidines., 45 (11): [PMID:20805011] [10.1016/j.ejmech.2010.08.014] |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of IQOG CSIS (Spain) compounds, [10.6019/CHEMBL4513135] |
| 3. Köhler LHF, Reich S, Yusenko M, Klempnauer KH, Shaikh AH, Ahmed K, Begemann G, Schobert R, Biersack B.. (2022) A New Naphthopyran Derivative Combines c-Myb Inhibition, Microtubule-Targeting Effects, and Antiangiogenic Properties., 13 (11.0): [PMID:36385941] [10.1021/acsmedchemlett.2c00403] |
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