ID: ALA5192001
Chembl Id: CHEMBL5192001
PubChem CID: 69292048
Max Phase: Preclinical
Molecular Formula: C20H11F3N2O
Molecular Weight: 352.31
Associated Items:
Canonical SMILES: N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc(F)c(F)c(F)c1
Standard InChI: InChI=1S/C20H11F3N2O/c21-15-7-11(8-16(22)18(15)23)17-13-6-5-10-3-1-2-4-12(10)19(13)26-20(25)14(17)9-24/h1-8,17H,25H2
Standard InChI Key: MLMITPOQSHPPMM-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: 352.31 | Molecular Weight (Monoisotopic): 352.0823 | AlogP: 4.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.04 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.68 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.18 |
| 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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