ID: ALA3188305
Chembl Id: CHEMBL3188305
PubChem CID: 51358812
Max Phase: Preclinical
Molecular Formula: C22H20N2O4
Molecular Weight: 376.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2OC)c1
Standard InChI: InChI=1S/C22H20N2O4/c1-27-19-12-5-3-10-17(19)22(26)23-16-9-7-8-15(14-16)21(25)24-18-11-4-6-13-20(18)28-2/h3-14H,1-2H3,(H,23,26)(H,24,25)
Standard InChI Key: MXGAKTKGEOCUSX-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: 376.41 | Molecular Weight (Monoisotopic): 376.1423 | AlogP: 4.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.43 |
| 1. PubChem BioAssay data set, |
Source(1):
