ID: ALA2136724
Chembl Id: CHEMBL2136724
PubChem CID: 53384746
Max Phase: Preclinical
Molecular Formula: C19H26N2O5
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@]1(c2ccc(C)cc2)C(=O)N(C(=O)OC(C)C)N1C(=O)OC(C)C
Standard InChI: InChI=1S/C19H26N2O5/c1-7-19(15-10-8-14(6)9-11-15)16(22)20(17(23)25-12(2)3)21(19)18(24)26-13(4)5/h8-13H,7H2,1-6H3/t19-/m1/s1
Standard InChI Key: OGWFJUWIADRFCX-LJQANCHMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 362.43 | Molecular Weight (Monoisotopic): 362.1842 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| 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: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -0.20 |
| 1. PubChem BioAssay data set, |
Source(1):
