ID: ALA202215
Chembl Id: CHEMBL202215
PubChem CID: 11501547
Max Phase: Preclinical
Molecular Formula: C20H19NO6
Molecular Weight: 369.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2=O)cc1
Standard InChI: InChI=1S/C20H19NO6/c1-24-13-7-5-11(6-8-13)16-17(20(23)21-19(16)22)12-9-14(25-2)18(27-4)15(10-12)26-3/h5-10H,1-4H3,(H,21,22,23)
Standard InChI Key: GSUFQYZXJKYFNJ-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: 369.37 | Molecular Weight (Monoisotopic): 369.1212 | AlogP: 2.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.73 | CX Basic pKa: ┄ | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: 0.15 |
| 1. Peifer C, Stoiber T, Unger E, Totzke F, Schächtele C, Marmé D, Brenk R, Klebe G, Schollmeyer D, Dannhardt G.. (2006) Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors., 49 (4): [PMID:16480264] [10.1021/jm0580297] |
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