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N2,N4-bis(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine ID: ALA204914
Cas Number: 371211-33-5
PubChem CID: 1417488
Max Phase: Preclinical
Molecular Formula: C20H21F2N7
Molecular Weight: 397.43
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: DNDI1417976 | N,N'-bis(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine|CHEMBL204914|371211-33-5|N2,N4-bis(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine|Oprea1_538612|MLS001196139|SCHEMBL15613239|HMS2875D23|DNDI1417976|BDBM50179005|AKOS001654442|AKOS005490473|SMR000558502|VU0483567-1
Canonical SMILES: CN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1
Standard InChI: InChI=1S/C20H21F2N7/c1-28-10-12-29(13-11-28)20-26-18(23-16-6-2-14(21)3-7-16)25-19(27-20)24-17-8-4-15(22)5-9-17/h2-9H,10-13H2,1H3,(H2,23,24,25,26,27)
Standard InChI Key: ZJFOKCJSDQHKEQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
12.6874 -18.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6862 -19.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4011 -19.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1176 -19.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1147 -18.1773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3993 -17.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9713 -19.4204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2571 -19.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 -18.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5490 -17.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8331 -18.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8351 -19.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5491 -19.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8328 -19.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3969 -16.9431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6811 -16.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6820 -15.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9670 -15.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2527 -15.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2578 -16.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9733 -16.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5364 -15.3033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -17.7692 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16.2662 -20.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2638 -19.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5512 -19.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8389 -20.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5561 -20.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9830 -20.6503 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
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
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: 397.43Molecular Weight (Monoisotopic): 397.1827AlogP: 3.39#Rotatable Bonds: 5Polar Surface Area: 69.21Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.74CX Basic pKa: 7.08CX LogP: 5.01CX LogD: 4.84Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.68Np Likeness Score: -1.40
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. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269 ]