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N2,N4-bis(4-methoxyphenyl)-N6-(2-morpholinoethyl)-1,3,5-triazine-2,4,6-triamine ID: ALA203487
Cas Number: 433689-56-6
PubChem CID: 1418151
Max Phase: Preclinical
Molecular Formula: C23H29N7O3
Molecular Weight: 451.53
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1
Standard InChI: InChI=1S/C23H29N7O3/c1-31-19-7-3-17(4-8-19)25-22-27-21(24-11-12-30-13-15-33-16-14-30)28-23(29-22)26-18-5-9-20(32-2)10-6-18/h3-10H,11-16H2,1-2H3,(H3,24,25,26,27,28,29)
Standard InChI Key: IIJJBBDVJOWKDH-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
-0.7515 -11.7426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 -12.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0378 -12.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 -12.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 -11.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 -11.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 -12.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 -12.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 -11.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8898 -11.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 -11.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 -12.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8897 -12.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3939 -12.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 -10.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 -10.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -9.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 -8.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 -9.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 -10.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -10.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 -12.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 -12.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -12.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 -11.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2515 -11.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 -11.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -12.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 -12.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 -8.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 -9.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 -11.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0376 -11.7463 0.0000 C 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
2 7 1 0
30 31 1 0
19 30 1 0
6 15 1 0
3 4 1 0
32 33 1 0
11 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
Calculated Properties Molecular Weight: 451.53Molecular Weight (Monoisotopic): 451.2332AlogP: 3.12#Rotatable Bonds: 10Polar Surface Area: 105.69Molecular Species: NEUTRALHBA: 10HBD: 3#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.58CX Basic pKa: 6.06CX LogP: 3.73CX LogD: 3.70Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.43Np Likeness Score: -1.19
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 ] 2. PubChem BioAssay data set, 3. PubChem BioAssay data set,