ID: ALA202501
Chembl Id: CHEMBL202501
PubChem CID: 44407457
Max Phase: Preclinical
Molecular Formula: C21H18N2O5
Molecular Weight: 378.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C2=C(c3cc4ccccc4[nH]3)C(=O)NC2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C21H18N2O5/c1-26-15-9-12(10-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)14-8-11-6-4-5-7-13(11)22-14/h4-10,22H,1-3H3,(H,23,24,25)
Standard InChI Key: PPPLZNALJAFQDU-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: 378.38 | Molecular Weight (Monoisotopic): 378.1216 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.68 | CX Basic pKa: ┄ | CX LogP: 2.25 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: 0.01 |
| 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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