ID: ALA3706482
Max Phase: Preclinical
Molecular Formula: C15H26N2O10
Molecular Weight: 394.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(C)(COC(N)=O)COC(=O)N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H26N2O10/c1-3-4-15(2,5-25-13(16)23)6-26-14(24)17-11-9(20)7(18)8(19)10(27-11)12(21)22/h7-11,18-20H,3-6H2,1-2H3,(H2,16,23)(H,17,24)(H,21,22)/t7-,8-,9+,10-,11+,15?/m0/s1
Standard InChI Key: JJNJNGDGGZSOLF-DQYDNALCSA-N
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 |
|---|
Properties
| Molecular Weight: 394.38 | Molecular Weight (Monoisotopic): 394.1587 | AlogP: -1.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 197.87 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.13 | CX Basic pKa: | CX LogP: -0.94 | CX LogD: -4.40 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: 0.85 |
References
| 1. FDA drug approval package for Carisoprodol, |
Source
Source(1):