ID: ALA3706480
Max Phase: Preclinical
Molecular Formula: C12H24N2O5
Molecular Weight: 276.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)CC(C)(COC(N)=O)COC(=O)NC(C)C
Standard InChI: InChI=1S/C12H24N2O5/c1-8(2)14-11(17)19-7-12(4,5-9(3)15)6-18-10(13)16/h8-9,15H,5-7H2,1-4H3,(H2,13,16)(H,14,17)
Standard InChI Key: NDWLQBKONOLZFQ-UHFFFAOYSA-N
Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 276.33 | Molecular Weight (Monoisotopic): 276.1685 | AlogP: 0.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.46 | CX LogD: 0.46 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: 0.08 |
References
| 1. FDA drug approval package for Carisoprodol, |
Source
Source(1):