The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
2-((6-(4-(Benzyloxy)phenyl)thieno[3,2-d]pyrimidin-4-yl)-thio)acetic Acid ID: ALA4794226
PubChem CID: 162672474
Max Phase: Preclinical
Molecular Formula: C21H16N2O3S2
Molecular Weight: 408.50
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CSc1ncnc2cc(-c3ccc(OCc4ccccc4)cc3)sc12
Standard InChI: InChI=1S/C21H16N2O3S2/c24-19(25)12-27-21-20-17(22-13-23-21)10-18(28-20)15-6-8-16(9-7-15)26-11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,24,25)
Standard InChI Key: HIOXYNRFSXKIMZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
8.7317 -8.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7382 -9.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4333 -8.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0153 -8.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4546 -9.9278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.7702 -11.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4824 -12.3791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1841 -11.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1775 -11.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4611 -10.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7595 -11.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9658 -12.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4380 -11.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9501 -10.8843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.2551 -11.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6724 -12.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4895 -12.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8893 -11.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4721 -10.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6550 -10.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7064 -11.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1237 -12.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9408 -12.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3580 -12.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1751 -12.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5750 -12.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1578 -11.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3407 -11.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
6 11 2 0
12 13 2 0
13 14 1 0
8 12 1 0
9 14 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
15 20 2 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
23 28 2 0
21 22 1 0
18 21 1 0
13 15 1 0
5 10 1 0
2 5 1 0
M END Associated Targets(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: 408.50Molecular Weight (Monoisotopic): 408.0602AlogP: 5.11#Rotatable Bonds: 7Polar Surface Area: 72.31Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.21CX Basic pKa: 2.01CX LogP: 4.91CX LogD: 1.88Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.34Np Likeness Score: -1.29
References 1. Picado A,Chaikuad A,Wells CI,Shrestha S,Zuercher WJ,Pickett JE,Kwarcinski FE,Sinha P,de Silva CS,Zutshi R,Liu S,Kannan N,Knapp S,Drewry DH,Willson TM. (2020) A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation., 63 (23.0): [PMID:33215924 ] [10.1021/acs.jmedchem.0c01174 ]