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N-tert-butyl-6-(3-fluorobenzyloxy)nicotinamide
ID: ALA2151813
Chembl Id: CHEMBL2151813
PubChem CID: 58368167
Max Phase: Preclinical
Molecular Formula: C17H19FN2O2
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)NC(=O)c1ccc(OCc2cccc(F)c2)nc1
Standard InChI: InChI=1S/C17H19FN2O2/c1-17(2,3)20-16(21)13-7-8-15(19-10-13)22-11-12-5-4-6-14(18)9-12/h4-10H,11H2,1-3H3,(H,20,21)
Standard InChI Key: ZDPHRSGETFLJQS-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 302.35 | Molecular Weight (Monoisotopic): 302.1431 | AlogP: 3.33 | #Rotatable Bonds: 4 |
Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 2.29 | CX LogP: 3.19 | CX LogD: 3.19 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -2.08 |
References
1. Manka JT, Vinson PN, Gregory KJ, Zhou Y, Williams R, Gogi K, Days E, Jadhav S, Herman EJ, Lavreysen H, Mackie C, Bartolomé JM, Macdonald GJ, Steckler T, Daniels JS, Weaver CD, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Stauffer SR.. (2012) Optimization of an ether series of mGlu5 positive allosteric modulators: molecular determinants of MPEP-site interaction crossover., 22 (20): [PMID:22981332] [10.1016/j.bmcl.2012.08.043] |