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4-(3-Amino-propyl)-N-(3-hydroxy-propyl)-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfonamide ID: ALA121241
PubChem CID: 11732429
Max Phase: Preclinical
Molecular Formula: C21H26N4O3S
Molecular Weight: 414.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NCCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H26N4O3S/c22-14-4-6-18-9-11-20(12-10-18)29(27,28)24(16-5-17-26)21-13-15-23-25(21)19-7-2-1-3-8-19/h1-3,7-13,15,26H,4-6,14,16-17,22H2
Standard InChI Key: GNABAVXBUDZPFZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
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0.4417 -1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9917 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -0.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
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5 2 2 0
6 4 1 0
7 1 1 0
8 1 2 0
9 1 2 0
10 5 1 0
11 4 1 0
12 7 2 0
13 7 1 0
14 3 1 0
15 13 2 0
16 12 1 0
17 15 1 0
18 24 1 0
19 14 1 0
20 21 1 0
21 19 1 0
22 11 1 0
23 11 2 0
24 26 1 0
25 17 1 0
26 25 1 0
27 23 1 0
28 22 2 0
29 27 2 0
16 17 2 0
10 6 2 0
28 29 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: 414.53Molecular Weight (Monoisotopic): 414.1726AlogP: 2.34#Rotatable Bonds: 10Polar Surface Area: 101.45Molecular Species: BASEHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 10.05CX LogP: 2.09CX LogD: -0.41Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.53Np Likeness Score: -1.17
References 1. Ha-Duong NT, Dijols S, Marques-Soares C, Minoletti C, Dansette PM, Mansuy D.. (2001) Synthesis of sulfaphenazole derivatives and their use as inhibitors and tools for comparing the active sites of human liver cytochromes P450 of the 2C subfamily., 44 (22): [PMID:11606127 ] [10.1021/jm010861y ]