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8-(3-Methoxy-benzenesulfonyl)-9-pent-4-ynyl-9H-purin-6-ylamine ID: ALA427169
Cas Number: 827302-61-4
PubChem CID: 44400081
Max Phase: Preclinical
Molecular Formula: C17H17N5O3S
Molecular Weight: 371.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C#CCCCn1c(S(=O)(=O)c2cccc(OC)c2)nc2c(N)ncnc21
Standard InChI: InChI=1S/C17H17N5O3S/c1-3-4-5-9-22-16-14(15(18)19-11-20-16)21-17(22)26(23,24)13-8-6-7-12(10-13)25-2/h1,6-8,10-11H,4-5,9H2,2H3,(H2,18,19,20)
Standard InChI Key: DNTQIFGSIUDZPC-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
2.1292 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 1.6458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 2.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 2.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 3.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6000 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4292 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 4 1 0
6 2 1 0
7 3 1 0
8 5 2 0
9 6 2 0
10 8 1 0
11 3 2 0
12 3 2 0
13 22 1 0
14 13 3 0
15 7 1 0
16 9 1 0
17 2 1 0
18 8 1 0
19 15 2 0
20 7 2 0
21 19 1 0
22 25 1 0
23 20 1 0
24 23 2 0
25 17 1 0
26 21 1 0
5 6 1 0
10 16 2 0
24 19 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: 371.42Molecular Weight (Monoisotopic): 371.1052AlogP: 1.66#Rotatable Bonds: 6Polar Surface Area: 112.99Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.22CX LogP: 2.14CX LogD: 2.14Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.52Np Likeness Score: -1.05
References 1. Llauger L, He H, Kim J, Aguirre J, Rosen N, Peters U, Davies P, Chiosis G.. (2005) Evaluation of 8-arylsulfanyl, 8-arylsulfoxyl, and 8-arylsulfonyl adenine derivatives as inhibitors of the heat shock protein 90., 48 (8): [PMID:15828828 ] [10.1021/jm049012b ]