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.
Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.
N2,N4-bis(3,4-difluorophenyl)-N6-(2-morpholinoethyl)-1,3,5-triazine-2,4,6-triamine ID: ALA203116
PubChem CID: 44408453
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: Fc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(F)c(F)c3)n2)cc1F
Standard InChI: InChI=1S/C21H21F4N7O/c22-15-3-1-13(11-17(15)24)27-20-29-19(26-5-6-32-7-9-33-10-8-32)30-21(31-20)28-14-2-4-16(23)18(25)12-14/h1-4,11-12H,5-10H2,(H3,26,27,28,29,30,31)
Standard InChI Key: YCKLWZMFVZCYMM-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
-1.8098 -18.8291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 -19.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 -20.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -19.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 -18.8255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 -18.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 -20.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 -19.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 -18.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9479 -18.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 -18.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 -19.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9478 -20.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3355 -20.0674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 -17.5914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -17.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 -16.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 -15.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 -16.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 -17.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -17.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 -19.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 -20.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -19.6515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 -18.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1928 -18.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 -18.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 -20.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -19.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9605 -15.9517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3784 -18.4174 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5321 -15.1215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 -17.5925 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
14 22 1 0
10 11 2 0
22 23 1 0
5 6 1 0
23 24 1 0
11 12 1 0
6 1 2 0
12 13 2 0
13 8 1 0
1 2 1 0
25 29 1 0
25 26 1 0
26 27 1 0
27 24 1 0
24 28 1 0
28 29 1 0
4 14 1 0
19 30 1 0
2 7 1 0
11 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: 3.66#Rotatable Bonds: 8Polar Surface Area: 87.23Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.11CX Basic pKa: 6.12CX LogP: 4.62CX LogD: 4.59Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.44Np Likeness Score: -1.65
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 ]