ID: ALA2163547
Chembl Id: CHEMBL2163547
PubChem CID: 71453354
Max Phase: Preclinical
Molecular Formula: C16H13F3N4O3
Molecular Weight: 366.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [3H]/C=C(\[3H])C[C@@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
Standard InChI: InChI=1S/C16H13F3N4O3/c1-3-7-14(11(24)20-13(26)23(2)12(14)25)9-5-4-6-10(8-9)15(21-22-15)16(17,18)19/h3-6,8H,1,7H2,2H3,(H,20,24,26)/t14-/m1/s1/i1T,3T/b3-1+
Standard InChI Key: XOFGLRKYNSZCQZ-DDRIXMAJSA-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: 366.30 | Molecular Weight (Monoisotopic): 366.0940 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 2.83 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.05 |
| 1. Savechenkov PY, Zhang X, Chiara DC, Stewart DS, Ge R, Zhou X, Raines DE, Cohen JB, Forman SA, Miller KW, Bruzik KS.. (2012) Allyl m-trifluoromethyldiazirine mephobarbital: an unusually potent enantioselective and photoreactive barbiturate general anesthetic., 55 (14): [PMID:22734650] [10.1021/jm300631e] |
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