ID: ALA5173047
Chembl Id: CHEMBL5173047
PubChem CID: 168272438
Max Phase: Preclinical
Molecular Formula: C21H15N3O4
Molecular Weight: 373.37
Associated Items:
Canonical SMILES: COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C21H15N3O4/c1-27-18-9-7-13(10-17(18)24(25)26)19-15-8-6-12-4-2-3-5-14(12)20(15)28-21(23)16(19)11-22/h2-10,19H,23H2,1H3
Standard InChI Key: WNAREHCEAQOQEC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 373.37 | Molecular Weight (Monoisotopic): 373.1063 | AlogP: 3.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.68 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.09 |
| 1. 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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