ID: ALA2074693
Max Phase: Preclinical
Molecular Formula: C11H21NO4
Molecular Weight: 231.29
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Butyryl-carnitine
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Standard InChI: InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3
Standard InChI Key: QWYFHHGCZUCMBN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 231.29 | Molecular Weight (Monoisotopic): 231.1471 | AlogP: -0.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.43 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.27 | CX Basic pKa: | CX LogP: -3.30 | CX LogD: -2.53 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.44 | Np Likeness Score: 0.65 |
| 1. Tamai I, Ohashi R, Nezu JI, Sai Y, Kobayashi D, Oku A, Shimane M, Tsuji A.. (2000) Molecular and functional characterization of organic cation/carnitine transporter family in mice., 275 (1): [PMID:11010964] [10.1074/jbc.m005340200] |
| 2. Settimo L, Bellman K, Knegtel RM.. (2013) Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds., [PMID:24249037] [10.1007/s11095-013-1232-z] |
Source(2):
