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.
SID49715974 ID: ALA1382177
PubChem CID: 24789765
Max Phase: Preclinical
Molecular Formula: C19H13BrN4O6S2
Molecular Weight: 537.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=O)N=C2S1
Standard InChI: InChI=1S/C19H13BrN4O6S2/c1-2-32(27,28)19-23-24-15(21)11(16(25)22-18(24)31-19)8-10-5-6-13(12(20)9-10)30-17(26)14-4-3-7-29-14/h3-9,21H,2H2,1H3/b11-8+,21-15?
Standard InChI Key: URVOMQSDEUEVQI-PZRDSRLZSA-N
Molfile:
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
2.1088 -3.2851 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 0.6824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 0.0149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 -0.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 0.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 0.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 -4.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 -5.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 -4.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 -0.3976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 -0.6525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 0.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 -1.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 -0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3831 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 -3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 -4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 -5.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 -5.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 -6.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 -6.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0
2 14 1 0
2 15 1 0
3 4 2 0
3 5 2 0
3 15 1 0
3 21 1 0
6 18 2 0
7 23 1 0
7 27 1 0
8 28 1 0
8 31 1 0
9 27 2 0
10 11 1 0
10 14 1 0
16 10 1 0
11 15 2 0
12 14 2 0
12 18 1 0
13 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 22 1 0
20 25 2 0
21 29 1 0
22 24 2 0
23 24 1 0
23 26 2 0
25 26 1 0
27 28 1 0
28 30 2 0
30 32 1 0
31 32 2 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: 537.37Molecular Weight (Monoisotopic): 535.9460AlogP: 3.27#Rotatable Bonds: 4Polar Surface Area: 142.46Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.59CX LogD: 3.59Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.36Np Likeness Score: -1.63
References 1. PubChem BioAssay data set,