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3-(4,6-bis(3-chlorophenylamino)-1,3,5-triazin-2-yl)thiazolidine-2,4-dione ID: ALA4582202
PubChem CID: 155562265
Max Phase: Preclinical
Molecular Formula: C18H12Cl2N6O2S
Molecular Weight: 447.31
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C1CSC(=O)N1c1nc(Nc2cccc(Cl)c2)nc(Nc2cccc(Cl)c2)n1
Standard InChI: InChI=1S/C18H12Cl2N6O2S/c19-10-3-1-5-12(7-10)21-15-23-16(22-13-6-2-4-11(20)8-13)25-17(24-15)26-14(27)9-29-18(26)28/h1-8H,9H2,(H2,21,22,23,24,25)
Standard InChI Key: SFWWEQSNPNWENH-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
10.2382 -7.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2371 -8.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9451 -8.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6548 -8.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6520 -7.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9433 -7.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5291 -8.7804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8217 -8.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3631 -8.7793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0702 -8.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9409 -6.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5947 -5.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3399 -5.0671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.5226 -5.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2726 -5.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4966 -6.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3733 -6.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8269 -7.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1203 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4113 -7.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4133 -8.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1204 -8.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7752 -8.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4818 -8.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4810 -7.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7677 -7.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0640 -7.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7067 -8.7851 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.1900 -8.7764 0.0000 Cl 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
2 7 1 0
7 8 1 0
4 9 1 0
9 10 1 0
6 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 11 1 0
15 16 2 0
12 17 2 0
8 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 8 1 0
10 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 10 1 0
21 28 1 0
24 29 1 0
M END Associated Targets(non-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: 447.31Molecular Weight (Monoisotopic): 446.0119AlogP: 4.87#Rotatable Bonds: 5Polar Surface Area: 100.11Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.66CX Basic pKa: 0.10CX LogP: 5.61CX LogD: 5.61Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.57Np Likeness Score: -1.31
References 1. Liu H, Long S, Rakesh KP, Zha GF.. (2020) Structure-activity relationships (SAR) of triazine derivatives: Promising antimicrobial agents., 185 [PMID:31675510 ] [10.1016/j.ejmech.2019.111804 ]