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ID: ALA1387205
Max Phase: Preclinical
Molecular Formula: C17H19BrN2S
Molecular Weight: 363.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1c(C)nc2ccc(Br)cc2c1SCCC#N
Standard InChI: InChI=1S/C17H19BrN2S/c1-3-4-6-14-12(2)20-16-8-7-13(18)11-15(16)17(14)21-10-5-9-19/h7-8,11H,3-6,10H2,1-2H3
Standard InChI Key: DXCDMEQEVRYHCJ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 363.32 | Molecular Weight (Monoisotopic): 362.0452 | AlogP: 5.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.61 | CX LogP: 5.18 | CX LogD: 5.17 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
| 2. Goncalves V, Brannigan JA, Whalley D, Ansell KH, Saxty B, Holder AA, Wilkinson AJ, Tate EW, Leatherbarrow RJ.. (2012) Discovery of Plasmodium vivax N-myristoyltransferase inhibitors: screening, synthesis, and structural characterization of their binding mode., 55 (7): [PMID:22439843] [10.1021/jm300040p] |
