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N2,N4-bis(4-chlorophenyl)-N6-(2-morpholinoethyl)-1,3,5-triazine-2,4,6-triamine ID: ALA202736
PubChem CID: 1095343
Max Phase: Preclinical
Molecular Formula: C21H23Cl2N7O
Molecular Weight: 460.37
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1
Standard InChI: InChI=1S/C21H23Cl2N7O/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: MBHZGLCJWURYFK-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
-1.0223 -6.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0234 -6.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3086 -7.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -6.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 -7.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 -6.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 -6.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 -5.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 -6.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 -6.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -7.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1230 -7.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 -4.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 -4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -3.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 -3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -3.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 -4.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 -4.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 -6.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 -7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -6.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6968 -6.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9803 -5.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 -6.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 -7.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 -6.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -5.6090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 -3.1434 0.0000 Cl 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
11 30 1 0
2 7 1 0
19 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: 460.37Molecular Weight (Monoisotopic): 459.1341AlogP: 4.41#Rotatable Bonds: 8Polar Surface Area: 87.23Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.44CX Basic pKa: 6.14CX LogP: 5.25CX LogD: 5.23Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: -1.44
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 ]