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SID50086874
ID: ALA1316155
Chembl Id: CHEMBL1316155
PubChem CID: 24856326
Max Phase: Preclinical
Molecular Formula: C15H18N2O5
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@@]1(c2cccc(C)c2)C(=O)N(C(=O)OC)N1C(=O)OC
Standard InChI: InChI=1S/C15H18N2O5/c1-5-15(11-8-6-7-10(2)9-11)12(18)16(13(19)21-3)17(15)14(20)22-4/h6-9H,5H2,1-4H3/t15-/m1/s1
Standard InChI Key: HBHURSUORSLAHL-OAHLLOKOSA-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: 306.32 | Molecular Weight (Monoisotopic): 306.1216 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.15 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.22 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
