ID: ALA2216767
Chembl Id: CHEMBL2216767
PubChem CID: 71463290
Max Phase: Preclinical
Molecular Formula: C15H18N2O8
Molecular Weight: 354.31
Molecule Type: Small molecule
Associated Items:
Synonyms: Dinitrophenyl-Etomoxir | Dinitrophenyl-Etomoxir|CHEMBL2216767
Canonical SMILES: O=C(O)[C@@]1(CCCCCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CO1
Standard InChI: InChI=1S/C15H18N2O8/c18-14(19)15(10-25-15)7-3-1-2-4-8-24-13-6-5-11(16(20)21)9-12(13)17(22)23/h5-6,9H,1-4,7-8,10H2,(H,18,19)/t15-/m1/s1
Standard InChI Key: TYWWKRFXOIQPHM-OAHLLOKOSA-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: 354.31 | Molecular Weight (Monoisotopic): 354.1063 | AlogP: 2.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 145.34 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.55 | CX Basic pKa: ┄ | CX LogP: 3.15 | CX LogD: -0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.28 | Np Likeness Score: -0.24 |
| 1. Ceccarelli SM, Chomienne O, Gubler M, Arduini A.. (2011) Carnitine palmitoyltransferase (CPT) modulators: a medicinal chemistry perspective on 35 years of research., 54 (9): [PMID:21504156] [10.1021/jm100809g] |
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