ID: ALA1335833
Chembl Id: CHEMBL1335833
PubChem CID: 3236871
Max Phase: Preclinical
Molecular Formula: C12H13NS
Molecular Weight: 203.31
Molecule Type: Small molecule
Associated Items:
Synonyms: DNDI1416917 | MLS000084850|SMR000019196|1-ethyl-2-methylquinoline-4(1H)-thione|SR-01000401267|1-ethyl-2-methylquinoline-4-thione|CHEMBL1335833|BDBM52159|cid_3236871|DNDI1416917|1-ethyl-2-methyl-4-quinolinethione|1-ethyl-2-methyl-quinoline-4-thione|AKOS003621065|SR-01000401267-1|SR-01000401267-3
Canonical SMILES: CCn1c(C)cc(=S)c2ccccc21
Standard InChI: InChI=1S/C12H13NS/c1-3-13-9(2)8-12(14)10-6-4-5-7-11(10)13/h4-8H,3H2,1-2H3
Standard InChI Key: YKLVWFGFWFDDQF-UHFFFAOYSA-N
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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: 203.31 | Molecular Weight (Monoisotopic): 203.0769 | AlogP: 3.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 4.93 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.81 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: -1.34 |
| 1. PubChem BioAssay data set, |
| 2. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269] |
Source(2):
