ID: ALA5194887
Chembl Id: CHEMBL5194887
PubChem CID: 168285045
Max Phase: Preclinical
Molecular Formula: C23H19BrN2O4
Molecular Weight: 467.32
Associated Items:
Canonical SMILES: COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)c(Br)c(OC)c1OC
Standard InChI: InChI=1S/C23H19BrN2O4/c1-27-17-10-15(19(24)22(29-3)21(17)28-2)18-14-9-8-12-6-4-5-7-13(12)20(14)30-23(26)16(18)11-25/h4-10,18H,26H2,1-3H3
Standard InChI Key: VOWZRRTXLHYEEN-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: 467.32 | Molecular Weight (Monoisotopic): 466.0528 | AlogP: 4.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.68 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -0.41 |
| 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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