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5-morpholino-N-(4-sulfamoylcyclohexa-2,5-dienyl)pentanamide ID: ALA1088191
PubChem CID: 46881378
Max Phase: Preclinical
Molecular Formula: C15H25N3O4S
Molecular Weight: 343.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NS(=O)(=O)C1C=CC(NC(=O)CCCCN2CCOCC2)C=C1
Standard InChI: InChI=1S/C15H25N3O4S/c16-23(20,21)14-6-4-13(5-7-14)17-15(19)3-1-2-8-18-9-11-22-12-10-18/h4-7,13-14H,1-3,8-12H2,(H,17,19)(H2,16,20,21)
Standard InChI Key: BWKWMIYXWDERJT-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
10.2792 -14.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1042 -14.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5144 -14.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1042 -13.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2792 -13.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8644 -14.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3394 -14.1323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.7509 -14.8473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1208 -13.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1333 -13.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0394 -14.1323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6259 -13.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8009 -13.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0374 -12.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3874 -12.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5624 -12.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1489 -11.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 -11.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9159 -11.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0945 -11.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 -11.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 -12.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 -12.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 5 2 0
11 12 1 0
5 6 1 0
12 13 1 0
12 14 2 0
3 7 1 0
13 15 1 0
1 2 2 0
15 16 1 0
7 8 1 0
16 17 1 0
1 6 1 0
17 18 1 0
18 19 1 0
7 9 2 0
2 3 1 0
7 10 2 0
3 4 1 0
6 11 1 0
18 23 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 343.45Molecular Weight (Monoisotopic): 343.1566AlogP: -0.24#Rotatable Bonds: 7Polar Surface Area: 101.73Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.44CX Basic pKa: 7.16CX LogP: -0.56CX LogD: -0.76Aromatic Rings: ┄Heavy Atoms: 23QED Weighted: 0.49Np Likeness Score: -1.07
References 1. Oltulu O, Yaşar MM, Eroğlu E.. (2009) A QSAR study on relationship between structure of sulfonamides and their carbonic anhydrase inhibitory activity using the eigenvalue (EVA) method., 44 (9): [PMID:19303173 ] [10.1016/j.ejmech.2009.02.016 ]