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SID50085936
ID: ALA1513988
Chembl Id: CHEMBL1513988
PubChem CID: 24856234
Max Phase: Preclinical
Molecular Formula: C16H20N2O6
Molecular Weight: 336.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)N1C(=O)[C@](c2ccc(OC)cc2)(C(C)C)N1C(=O)OC
Standard InChI: InChI=1S/C16H20N2O6/c1-10(2)16(11-6-8-12(22-3)9-7-11)13(19)17(14(20)23-4)18(16)15(21)24-5/h6-10H,1-5H3/t16-/m1/s1
Standard InChI Key: MFCNPPLTGGUOKM-MRXNPFEDSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 336.34 | Molecular Weight (Monoisotopic): 336.1321 | AlogP: 2.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: 0.03 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
