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N2-(2-morpholinoethyl)-N4,N6-diphenyl-1,3,5-triazine-2,4,6-triamine ID: ALA204595
PubChem CID: 1095342
Max Phase: Preclinical
Molecular Formula: C21H25N7O
Molecular Weight: 391.48
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C21H25N7O/c1-3-7-17(8-4-1)23-20-25-19(22-11-12-28-13-15-29-16-14-28)26-21(27-20)24-18-9-5-2-6-10-18/h1-10H,11-16H2,(H3,22,23,24,25,26,27)
Standard InChI Key: ZHTRWWCLHQXSRF-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
10.4997 0.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4985 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2133 -0.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9299 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9270 0.9996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2115 1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7836 -0.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0694 0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0746 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3612 1.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6454 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6474 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3613 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6451 -0.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2091 2.2338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4934 2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4943 3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7793 3.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0650 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0701 2.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7856 2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3590 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0741 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7880 0.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2192 1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5027 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7925 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5093 -0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2256 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 14 1 0
2 7 1 0
6 15 1 0
3 4 1 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
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
Calculated Properties Molecular Weight: 391.48Molecular Weight (Monoisotopic): 391.2121AlogP: 3.10#Rotatable Bonds: 8Polar Surface Area: 87.23Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.69CX Basic pKa: 6.15CX LogP: 4.04CX LogD: 4.02Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.54Np Likeness Score: -1.35
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. Zheng M, Xu C, Ma J, Sun Y, Du F, Liu H, Lin L, Li C, Ding J, Chen K, Jiang H.. (2007) Synthesis and antitumor evaluation of a novel series of triaminotriazine derivatives., 15 (4): [PMID:17157510 ] [10.1016/j.bmc.2006.11.028 ] 3. PubChem BioAssay data set,