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N-{4-Acetyl-5-[1-(4-bromophenyl)-3-(4-nitrophenyl)-1H-pyrazol-4-yl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}-N-phenylacetamide ID: ALA3416377
PubChem CID: 118734034
Max Phase: Preclinical
Molecular Formula: C27H21BrN6O4S
Molecular Weight: 605.47
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccc(Br)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1
Standard InChI: InChI=1S/C27H21BrN6O4S/c1-17(35)32(22-6-4-3-5-7-22)27-30-33(18(2)36)26(39-27)24-16-31(21-14-10-20(28)11-15-21)29-25(24)19-8-12-23(13-9-19)34(37)38/h3-16,26H,1-2H3
Standard InChI Key: UDYSMYOHJHMNNO-UHFFFAOYSA-N
Molfile:
RDKit 2D
39 43 0 0 0 0 0 0 0 0999 V2000
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3.9040 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 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
3.8056 -3.8679 0.0000 S 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
1.3786 -3.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 -8.8522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0394 -8.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6940 -6.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 -6.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 -7.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6653 -5.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2748 -4.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7832 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1740 -4.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1153 -5.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6353 -10.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7977 -11.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5631 -12.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -13.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 -12.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 -10.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 -14.4924 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 -6.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 -7.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8447 -2.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0039 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5340 -1.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
5 10 2 0
4 5 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
11 15 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
16 20 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
21 26 2 0
18 21 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
27 32 2 0
30 33 1 0
16 27 1 0
15 19 1 0
34 35 2 0
34 36 1 0
14 34 1 0
4 12 1 0
37 38 2 0
37 39 1 0
24 37 1 0
M CHG 2 37 1 39 -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
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: 605.47Molecular Weight (Monoisotopic): 604.0528AlogP: 6.13#Rotatable Bonds: 5Polar Surface Area: 113.94Molecular Species: NEUTRALHBA: 8HBD: ┄#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 1.08CX LogP: 6.18CX LogD: 6.18Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.20Np Likeness Score: -1.63
References 1. Bekhit AA, Hassan AM, Abd El Razik HA, El-Miligy MM, El-Agroudy EJ, Bekhit Ael-D.. (2015) New heterocyclic hybrids of pyrazole and its bioisosteres: design, synthesis and biological evaluation as dual acting antimalarial-antileishmanial agents., 94 [PMID:25768697 ] [10.1016/j.ejmech.2015.02.038 ]