ID: ALA2272077
Cas Number: 335104-84-2
PubChem CID: 11556911
Product Number: M691034, Order Now?
Max Phase: Preclinical
Molecular Formula: C17H16ClF3O6S
Molecular Weight: 440.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
Standard InChI: InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
Standard InChI Key: IUQAXCIUEPFPSF-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 29 0 0 0 0 0 0 0 0999 V2000
15.0115 -12.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0115 -13.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3024 -13.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5975 -13.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5975 -12.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3024 -11.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7206 -11.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3024 -14.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7206 -13.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4297 -13.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1347 -13.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8437 -13.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8437 -12.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1346 -11.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4297 -12.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7206 -14.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5487 -13.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2578 -13.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9669 -13.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6760 -13.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5506 -11.9199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.5361 -11.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1347 -14.3737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
19.3361 -11.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1256 -12.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3833 -13.5571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
20.6767 -12.3307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
21.3790 -12.7325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
1 6 1 0
1 7 2 0
3 8 2 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
10 15 2 0
9 16 2 0
19 20 1 0
18 19 1 0
17 18 1 0
12 17 1 0
21 22 1 0
13 21 1 0
11 23 1 0
2 9 1 0
21 24 2 0
21 25 2 0
20 26 1 0
20 27 1 0
20 28 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 440.82 | Molecular Weight (Monoisotopic): 440.0308 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.81 | CX Basic pKa: ┄ | CX LogP: 2.59 | CX LogD: 1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -0.96 |
| 1. Hausman NE, Singh S, Tranel PJ, Riechers DE, Kaundun SS, Polge ND, Thomas DA, Hager AG.. (2011) Resistance to HPPD-inhibiting herbicides in a population of waterhemp (Amaranthus tuberculatus) from Illinois, United States., 67 (3): [PMID:21308951] [10.1002/ps.2100] |
| 2. PubChem BioAssay data set, |
| 3. Santucci A, Bernardini G, Braconi D, Petricci E, Manetti F.. (2017) 4-Hydroxyphenylpyruvate Dioxygenase and Its Inhibition in Plants and Animals: Small Molecules as Herbicides and Agents for the Treatment of Human Inherited Diseases., 60 (10): [PMID:28128559] [10.1021/acs.jmedchem.6b01395] |
Source(2):