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{3-[4-(2-Phenyl-thiazol-4-yl)-phenoxy]-propyl}-dipropyl-amine hydrochloride hydrate ID: ALA1202668
PubChem CID: 49860347
Max Phase: Preclinical
Molecular Formula: C24H33ClN2O2S
Molecular Weight: 394.58
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCN(CCC)CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl.O
Standard InChI: InChI=1S/C24H30N2OS.ClH.H2O/c1-3-15-26(16-4-2)17-8-18-27-22-13-11-20(12-14-22)23-19-28-24(25-23)21-9-6-5-7-10-21;;/h5-7,9-14,19H,3-4,8,15-18H2,1-2H3;1H;1H2
Standard InChI Key: JAHVEKRRSXCYLZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 30 0 0 0 0 0 0 0 0999 V2000
10.2889 -3.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 -5.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 -3.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5284 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 3.2905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3937 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7889 -3.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
5 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
16 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
23 19 1 0
22 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
M END Associated Targets(Human) Associated Targets(non-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: 394.58Molecular Weight (Monoisotopic): 394.2079AlogP: 6.37#Rotatable Bonds: 11Polar Surface Area: 25.36Molecular Species: BASEHBA: 4HBD: ┄#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 10.31CX LogP: 6.37CX LogD: 3.56Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.35Np Likeness Score: -1.55
References 1. Sanfilippo PJ, Urbanski M, Press JB, Hajos ZG, Shriver DA, Scott CK.. (1988) Synthesis of (aryloxy)alkylamines. 1. Novel antisecretory agents with H+K+-ATPase inhibitory activity., 31 (9): [PMID:2842503 ] [10.1021/jm00117a018 ]