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2-(4-(4,6-bis(4-fluorophenylamino)-1,3,5-triazin-2-yl)piperazin-1-yl)ethanol ID: ALA204910
PubChem CID: 44408537
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: OCCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1
Standard InChI: InChI=1S/C21H23F2N7O/c22-15-1-5-17(6-2-15)24-19-26-20(25-18-7-3-16(23)4-8-18)28-21(27-19)30-11-9-29(10-12-30)13-14-31/h1-8,31H,9-14H2,(H2,24,25,26,27,28)
Standard InChI Key: SPOMVEGBVZIORU-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
-1.9640 -24.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 -25.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -26.1002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 -25.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 -24.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -24.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6801 -26.0993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 -25.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -24.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 -24.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 -24.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8162 -25.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 -26.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 -26.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2546 -23.6221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 -23.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 -22.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -21.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3986 -22.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -23.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 -23.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -21.9824 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5330 -24.4481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6147 -26.9205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 -26.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8997 -25.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 -26.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -27.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 -27.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -26.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 -27.3215 0.0000 O 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
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
4 14 1 0
29 30 1 0
2 7 1 0
30 31 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: 427.46Molecular Weight (Monoisotopic): 427.1932AlogP: 2.75#Rotatable Bonds: 7Polar Surface Area: 89.44Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.74CX Basic pKa: 6.93CX LogP: 4.32CX LogD: 4.20Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.53Np Likeness Score: -1.42
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 ]