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2-(4-(4,6-bis(3,4-difluorophenylamino)-1,3,5-triazin-2-yl)piperazin-1-yl)ethanol ID: ALA205085
PubChem CID: 44408567
Max Phase: Preclinical
Molecular Formula: C21H21F4N7O
Molecular Weight: 463.44
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: OCCN1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1
Standard InChI: InChI=1S/C21H21F4N7O/c22-15-3-1-13(11-17(15)24)26-19-28-20(27-14-2-4-16(23)18(25)12-14)30-21(29-19)32-7-5-31(6-8-32)9-10-33/h1-4,11-12,33H,5-10H2,(H2,26,27,28,29,30)
Standard InChI Key: ZYWXNFFXBKUSNU-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
11.6319 -25.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6307 -25.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3456 -26.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0620 -25.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0591 -25.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3438 -24.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9159 -26.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2018 -25.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2070 -25.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4937 -24.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7780 -25.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7799 -25.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4938 -26.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7771 -26.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3413 -23.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6256 -23.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6265 -22.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9116 -22.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1974 -22.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2025 -23.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9180 -23.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4812 -22.2101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0633 -24.6757 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15.2105 -27.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2080 -26.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4955 -25.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7832 -27.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5003 -27.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9271 -27.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6394 -27.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3561 -27.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9096 -21.3798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.4948 -23.8508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15 16 1 0
7 8 1 0
16 17 2 0
17 18 1 0
8 9 2 0
18 19 2 0
4 5 2 0
19 20 1 0
9 10 1 0
20 21 2 0
21 16 1 0
2 3 2 0
19 22 1 0
10 11 2 0
11 23 1 0
5 6 1 0
11 12 1 0
6 1 2 0
12 13 2 0
13 8 1 0
24 28 1 0
24 25 1 0
25 26 1 0
26 14 1 0
14 27 1 0
27 28 1 0
1 2 1 0
24 29 1 0
4 14 1 0
29 30 1 0
2 7 1 0
30 31 1 0
6 15 1 0
18 32 1 0
3 4 1 0
10 33 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
Calculated Properties Molecular Weight: 463.44Molecular Weight (Monoisotopic): 463.1744AlogP: 3.03#Rotatable Bonds: 7Polar Surface Area: 89.44Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.10CX Basic pKa: 6.92CX LogP: 4.61CX LogD: 4.48Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.56
References 1. McKay GA, Reddy R, Arhin F, Belley A, Lehoux D, Moeck G, Sarmiento I, Parr TR, Gros P, Pelletier J, Far AR.. (2006) Triaminotriazine DNA helicase inhibitors with antibacterial activity., 16 (5): [PMID:16343901 ] [10.1016/j.bmcl.2005.11.076 ]