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N2,N4-bis(4-fluorophenyl)-N6-(2-morpholinoethyl)-1,3,5-triazine-2,4,6-triamine ID: ALA380861
PubChem CID: 44408452
Max Phase: Preclinical
Molecular Formula: C21H23F2N7O
Molecular Weight: 427.46
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Fc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(F)cc3)n2)cc1
Standard InChI: InChI=1S/C21H23F2N7O/c22-15-1-5-17(6-2-15)25-20-27-19(24-9-10-30-11-13-31-14-12-30)28-21(29-20)26-18-7-3-16(23)4-8-18/h1-8H,9-14H2,(H3,24,25,26,27,28,29)
Standard InChI Key: XARHVILHYGKXGM-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
11.3621 -11.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3609 -12.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0757 -12.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7923 -12.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7894 -11.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0739 -11.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6460 -12.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9319 -12.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9371 -11.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2237 -11.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5078 -11.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5098 -12.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2238 -12.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5075 -12.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0715 -10.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3558 -10.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3567 -9.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6417 -8.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9275 -9.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9326 -10.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6480 -10.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2213 -12.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9365 -12.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6503 -12.5151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0816 -11.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3650 -11.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6548 -11.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3716 -12.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0880 -12.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2111 -8.8150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7931 -11.2809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 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
4 14 1 0
19 30 1 0
2 7 1 0
11 31 1 0
M END 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: 427.46Molecular Weight (Monoisotopic): 427.1932AlogP: 3.38#Rotatable Bonds: 8Polar Surface Area: 87.23Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.76CX Basic pKa: 6.16CX LogP: 4.33CX LogD: 4.31Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.50Np Likeness Score: -1.51
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 ]