ID: ALA2251591
Chembl Id: CHEMBL2251591
Cas Number: 34123-59-6
PubChem CID: 36679
Product Number: I110052
Max Phase: Preclinical
Molecular Formula: C12H18N2O
Molecular Weight: 206.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1
Standard InChI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
Standard InChI Key: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 206.29 | Molecular Weight (Monoisotopic): 206.1419 | AlogP: 2.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.79 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -1.41 |
| 1. Chhokar RS, Singh S, Sharma RK.. (2008) Herbicides for control of isoproturon-resistant Littleseed Canarygrass (Phalaris minor) in wheat, 27 (3): [10.1016/j.cropro.2007.10.004] |
| 2. Yin XL, Jiang L, Song NH, Yang H.. (2008) Toxic reactivity of wheat (Triticum aestivum) plants to herbicide isoproturon., 56 (12): [PMID:18522406] [10.1021/jf800795v] |
| 3. Yoneyama K, Nakajima Y, Maejima N, Ogasawara M, Konnai M, Tokutake N, Iwamura H, Sato F, Ichinose K, Asami T, Yoshida S. (1993) Simple and Rapid Screening Method for Photosystem II Inhibitory Herbicides Using Photoautotrophically Cultured Plant Cells with Chlorophyll Fluorescence Monitoring, 57 (8): [10.1271/bbb.57.1389] |
| 4. PubChem BioAssay data set, |
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