N2-(4-chlorophenyl)-N4-(2-morpholinoethyl)-N6-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

ID: ALA205726

Chembl Id: CHEMBL205726

Cas Number: 5838-06-2

PubChem CID: 4041506

Max Phase: Preclinical

Molecular Formula: C21H23ClN8O3

Molecular Weight: 470.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1

Standard InChI:  InChI=1S/C21H23ClN8O3/c22-15-1-3-16(4-2-15)24-20-26-19(23-9-10-29-11-13-33-14-12-29)27-21(28-20)25-17-5-7-18(8-6-17)30(31)32/h1-8H,9-14H2,(H3,23,24,25,26,27,28)

Standard InChI Key:  NRHWFMIZVWHIKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA205726

   2-N-(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.92

Molecular Weight (Monoisotopic): 470.1582

AlogP: 3.66

#Rotatable Bonds: 9

Polar Surface Area: 130.37

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.22

CX Basic pKa: 6.11

CX LogP: 4.59

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.70

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays