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3-(1,1-Dioxidothiomorpholino)phenyl 4-(3-phenoxybenzyl)piperazine-1-carboxylate ID: ALA4560909
PubChem CID: 118679455
Max Phase: Preclinical
Molecular Formula: C28H31N3O5S
Molecular Weight: 521.64
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
Standard InChI: InChI=1S/C28H31N3O5S/c32-28(36-27-11-5-7-24(21-27)30-16-18-37(33,34)19-17-30)31-14-12-29(13-15-31)22-23-6-4-10-26(20-23)35-25-8-2-1-3-9-25/h1-11,20-21H,12-19,22H2
Standard InChI Key: JJCIPCINBUBZSR-UHFFFAOYSA-N
Molfile:
RDKit 2D
37 41 0 0 0 0 0 0 0 0999 V2000
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45.2881 -28.8576 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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41.7538 -26.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7526 -27.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4607 -28.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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43.1675 -26.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4589 -26.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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41.0446 -28.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.3372 -27.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3378 -26.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.6292 -28.0410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.8757 -28.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.5800 -29.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2901 -28.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.5813 -27.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9245 -27.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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38.9210 -29.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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36.8048 -28.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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35.3893 -28.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3881 -28.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0937 -29.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6800 -29.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.9727 -28.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9778 -28.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2714 -27.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5623 -28.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5640 -28.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2711 -29.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
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8 9 2 0
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7 10 1 0
5 11 1 0
11 12 1 0
12 13 2 0
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15 16 1 0
16 2 1 0
2 17 1 0
17 18 1 0
14 19 1 0
14 23 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 25 1 0
29 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 32 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 521.64Molecular Weight (Monoisotopic): 521.1984AlogP: 4.03#Rotatable Bonds: 6Polar Surface Area: 79.39Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 6.31CX LogP: 3.53CX LogD: 3.50Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.48Np Likeness Score: -1.42
References 1. Lamani M, Malamas MS, Farah SI, Shukla VG, Almeida MF, Weerts CM, Anderson J, Wood JT, Farizatto KLG, Bahr BA, Makriyannis A.. (2019) Piperidine and piperazine inhibitors of fatty acid amide hydrolase targeting excitotoxic pathology., 27 (23): [PMID:31629610 ] [10.1016/j.bmc.2019.115096 ]