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2-(4-Fluoro-phenoxy)-N-(4-methoxy-benzyl)-nicotinamide
ID: ALA170122
PubChem CID: 9884857
Max Phase: Preclinical
Molecular Formula: C20H17FN2O3
Molecular Weight: 352.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C20H17FN2O3/c1-25-16-8-4-14(5-9-16)13-23-19(24)18-3-2-12-22-20(18)26-17-10-6-15(21)7-11-17/h2-12H,13H2,1H3,(H,23,24)
Standard InChI Key: RBRAFPFLOPELES-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
-0.2583 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -1.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 -4.6417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7875 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 1 1 0
5 3 1 0
6 1 2 0
7 3 2 0
8 4 1 0
9 5 1 0
10 17 2 0
11 9 1 0
12 21 2 0
13 10 1 0
14 2 2 0
15 8 1 0
16 8 2 0
17 16 1 0
18 15 2 0
19 11 1 0
20 11 2 0
21 20 1 0
22 19 2 0
23 12 1 0
24 6 1 0
25 23 1 0
26 24 2 0
14 26 1 0
18 10 1 0
22 12 1 0
M END
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: 352.37 | Molecular Weight (Monoisotopic): 352.1223 | AlogP: 3.95 | #Rotatable Bonds: 6 |
Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.94 | CX Basic pKa: 1.71 | CX LogP: 3.63 | CX LogD: 3.63 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.60 |
References
1. Vinick FJ, Saccomano NA, Koe BK, Nielsen JA, Williams IH, Thadeio PF, Jung S, Meltz M, Johnson J, Lebel LA.. (1991) Nicotinamide ethers: novel inhibitors of calcium-independent phosphodiesterase and [3H]rolipram binding., 34 (1): [PMID:1825116] [10.1021/jm00105a015] |