ID: ALA446182
Chembl Id: CHEMBL446182
PubChem CID: 11575072
Max Phase: Preclinical
Molecular Formula: C22H20N2O6
Molecular Weight: 408.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2[nH]cc(C3=C(c4cc(OC)c(OC)c(OC)c4)C(=O)NC3=O)c2c1
Standard InChI: InChI=1S/C22H20N2O6/c1-27-12-5-6-15-13(9-12)14(10-23-15)19-18(21(25)24-22(19)26)11-7-16(28-2)20(30-4)17(8-11)29-3/h5-10,23H,1-4H3,(H,24,25,26)
Standard InChI Key: DUTFDUUUIFMAED-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: 408.41 | Molecular Weight (Monoisotopic): 408.1321 | AlogP: 2.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.72 | CX Basic pKa: ┄ | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: 0.24 |
| 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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