ID: ALA3621437
Chembl Id: CHEMBL3621437
Cas Number: 1354712-92-7
PubChem CID: 66653331
Max Phase: Preclinical
Molecular Formula: C18H30N4O4
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
Standard InChI: InChI=1S/C18H30N4O4/c1-18(2,3)11-13(23)19-14-15(25-5)20-17(21-16(14)26-6)22-9-7-12(24-4)8-10-22/h12H,7-11H2,1-6H3,(H,19,23)
Standard InChI Key: XHJMCIALHJMEBB-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 366.46 | Molecular Weight (Monoisotopic): 366.2267 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.02 | CX Basic pKa: 4.61 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -1.05 |
| 1. Davoren JE, Claffey MM, Snow SL, Reese MR, Arora G, Butler CR, Boscoe BP, Chenard L, DeNinno SL, Drozda SE, Duplantier AJ, Moine L, Rogers BN, Rong S, Schuyten K, Wright AS, Zhang L, Serpa KA, Weber ML, Stolyar P, Whisman TL, Baker K, Tse K, Clark AJ, Rong H, Mather RJ, Lowe JA.. (2015) Discovery of a novel Kv7 channel opener as a treatment for epilepsy., 25 (21): [PMID:25987375] [10.1016/j.bmcl.2015.04.074] |
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