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1-(4-(4,6-bis(4-bromophenylamino)-1,3,5-triazin-2-ylamino)phenyl)ethanone ID: ALA382869
Cas Number: 84688-79-9
PubChem CID: 3093041
Max Phase: Preclinical
Molecular Formula: C23H18Br2N6O
Molecular Weight: 554.25
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)c1ccc(Nc2nc(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)n2)cc1
Standard InChI: InChI=1S/C23H18Br2N6O/c1-14(32)15-2-8-18(9-3-15)26-21-29-22(27-19-10-4-16(24)5-11-19)31-23(30-21)28-20-12-6-17(25)7-13-20/h2-13H,1H3,(H3,26,27,28,29,30,31)
Standard InChI Key: MAVHNXMRNOODOU-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
-0.6765 -16.1641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 -16.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 -17.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 -16.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 -16.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 -15.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -17.4036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1067 -16.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1015 -16.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 -15.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -16.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 -16.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 -17.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 -17.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 -14.9262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6828 -14.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 -13.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -13.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -13.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 -14.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 -14.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1828 -16.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 -17.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 -16.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 -16.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 -15.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -16.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 -15.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0363 -16.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3181 -14.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 -13.2864 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 -15.7523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 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 2 0
5 6 1 0
23 24 1 0
11 12 1 0
24 25 2 0
6 1 2 0
25 26 1 0
12 13 2 0
26 27 2 0
27 22 1 0
13 8 1 0
25 28 1 0
1 2 1 0
28 29 1 0
4 14 1 0
28 30 2 0
2 7 1 0
19 31 1 0
6 15 1 0
11 32 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
Calculated Properties Molecular Weight: 554.25Molecular Weight (Monoisotopic): 551.9909AlogP: 6.83#Rotatable Bonds: 7Polar Surface Area: 91.83Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.89CX Basic pKa: 4.13CX LogP: 7.31CX LogD: 7.31Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.22Np Likeness Score: -0.70
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 ]