ID: ALA609438
Chembl Id: CHEMBL609438
PubChem CID: 24761605
Max Phase: Preclinical
Molecular Formula: C17H19IN2S
Molecular Weight: 283.42
Molecule Type: Small molecule
Associated Items:
Synonyms: SJ000044417 | MLS001198541|CHEMBL609438|HMS2875P09|SMR000559002|SJ000044417|2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-ethylpyridinium
Canonical SMILES: CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-]
Standard InChI: InChI=1S/C17H19N2S.HI/c1-4-19-10-6-5-7-14(19)12-17-18(3)15-11-13(2)8-9-16(15)20-17;/h5-12H,4H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: UNSCTEHABQTZJS-UHFFFAOYSA-M
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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 |
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| Molecular Weight: 283.42 | Molecular Weight (Monoisotopic): 283.1263 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.20 |
| 1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK.. (2010) Chemical genetics of Plasmodium falciparum., 465 (7296): [PMID:20485428] [10.1038/nature09099] |
| 2. PubChem BioAssay data set, |
Source(2):
