ID: ALA2287487
Chembl Id: CHEMBL2287487
PubChem CID: 76309233
Max Phase: Preclinical
Molecular Formula: C18H24N2O3
Molecular Weight: 316.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cc(C)cc(C)c1C1C(=O)N2CCOCCN2C1=O
Standard InChI: InChI=1S/C18H24N2O3/c1-4-5-14-11-12(2)10-13(3)15(14)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3
Standard InChI Key: HGMFNYRQWORXLE-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: 316.40 | Molecular Weight (Monoisotopic): 316.1787 | AlogP: 1.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.85 | Molecular Species: ACID | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.32 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.28 |
| 1. Muehlebach M, Cederbaum F, Cornes D, Friedmann AA, Glock J, Hall G, Indolese AF, Kloer DP, Le Goupil G, Maetzke T, Meier H, Schneider R, Stoller A, Szczepanski H, Wendeborn S, Widmer H.. (2011) Aryldiones incorporating a [1,4,5]oxadiazepane ring. Part 2: chemistry and biology of the cereal herbicide pinoxaden., 67 (12): [PMID:21656896] [10.1002/ps.2204] |
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