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1-(furan-2-ylmethyl)-5-((5-(4-nitrophenyl)furan-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione ID: ALA3115910
PubChem CID: 2190079
Max Phase: Preclinical
Molecular Formula: C20H13N3O6S
Molecular Weight: 423.41
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
Standard InChI: InChI=1S/C20H13N3O6S/c24-18-16(19(25)22(20(30)21-18)11-15-2-1-9-28-15)10-14-7-8-17(29-14)12-3-5-13(6-4-12)23(26)27/h1-10H,11H2,(H,21,24,30)/b16-10-
Standard InChI Key: RJRLRMRXQKDNQH-YBEGLDIGSA-N
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
4.3459 -16.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1692 -16.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5800 -16.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1687 -15.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 -15.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 -16.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 -16.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6951 -16.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -15.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -16.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8943 -16.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6793 -16.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6792 -15.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8946 -15.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 -17.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3786 -17.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6574 -18.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6454 -19.0681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3530 -19.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0742 -19.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0880 -18.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8076 -17.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9494 -17.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3397 -20.3181 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9244 -19.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9112 -20.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 -20.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 -21.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3061 -21.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5737 -20.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 8 2 0
7 9 1 0
6 7 1 0
13 14 1 0
11 12 1 0
10 11 1 0
12 13 2 0
14 10 2 0
3 10 1 0
12 15 1 0
15 16 2 0
16 17 1 0
16 21 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
17 23 2 0
19 24 2 0
18 25 1 0
25 26 1 0
29 30 1 0
27 28 1 0
26 27 1 0
28 29 2 0
30 26 2 0
M CHG 2 7 1 9 -1
M END 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
Calculated Properties Molecular Weight: 423.41Molecular Weight (Monoisotopic): 423.0525AlogP: 3.27#Rotatable Bonds: 5Polar Surface Area: 118.83Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.68CX Basic pKa: ┄CX LogP: 3.25CX LogD: 3.07Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.22Np Likeness Score: -1.73
References 1. Johnson SM, Sharif O, Mak PA, Wang HT, Engels IH, Brinker A, Schultz PG, Horwich AL, Chapman E.. (2014) A biochemical screen for GroEL/GroES inhibitors., 24 (3): [PMID:24418775 ] [10.1016/j.bmcl.2013.12.100 ]