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.
2,5-Di(aziridin-1-yl)-3-[5-(5-(piperidine-1-carbonyl)thiophen-2-yl)isoxazol-3-yl]cyclohexa-2,5-diene-1,4-dione ID: ALA3809027
PubChem CID: 127045360
Max Phase: Preclinical
Molecular Formula: C23H22N4O4S
Molecular Weight: 450.52
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCCCC4)s3)on2)=C1N1CC1
Standard InChI: InChI=1S/C23H22N4O4S/c28-16-13-15(25-8-9-25)22(29)20(21(16)26-10-11-26)14-12-17(31-24-14)18-4-5-19(32-18)23(30)27-6-2-1-3-7-27/h4-5,12-13H,1-3,6-11H2
Standard InChI Key: VJDBPMNMXJMKIE-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
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
-2.5987 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2010 -3.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4458 -1.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2720 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7097 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7469 -2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3323 -3.0387 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.9787 -3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8568 -4.8886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0634 -2.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2716 2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0195 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0197 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 -2.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0888 -5.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9639 -7.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6069 -7.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3749 -7.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4998 -5.5279 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 1 0
4 5 2 0
5 6 1 0
6 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 7 2 0
5 7 1 0
9 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 12 1 0
15 17 1 0
17 18 1 0
17 19 2 0
3 20 2 0
6 21 2 0
4 22 1 0
1 23 1 0
24 22 1 0
25 24 1 0
22 25 1 0
26 23 1 0
27 26 1 0
23 27 1 0
18 28 1 0
18 32 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 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: 450.52Molecular Weight (Monoisotopic): 450.1362AlogP: 2.41#Rotatable Bonds: 5Polar Surface Area: 86.50Molecular Species: NEUTRALHBA: 8HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.04CX LogD: 2.04Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.51Np Likeness Score: -0.93
References 1. Swapnaja KJ, Yennam S, Chavali M, Poornachandra Y, Kumar CG, Muthusamy K, Jayaraman VB, Arumugam P, Balasubramanian S, Sriram KK.. (2016) Design, synthesis and biological evaluation of diaziridinyl quinone isoxazole hybrids., 117 [PMID:27089214 ] [10.1016/j.ejmech.2016.03.042 ]