6-((cyclohexyl(methyl)amino)methyl)-N2-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

ID: ALA539676

Chembl Id: CHEMBL539676

Cas Number: 522652-31-9

PubChem CID: 750910

Max Phase: Preclinical

Molecular Formula: C18H26N6O

Molecular Weight: 342.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1

Standard InChI:  InChI=1S/C18H26N6O/c1-24(14-6-4-3-5-7-14)12-16-21-17(19)23-18(22-16)20-13-8-10-15(25-2)11-9-13/h8-11,14H,3-7,12H2,1-2H3,(H3,19,20,21,22,23)

Standard InChI Key:  VCPYKRXTZIABJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA539676

   6-{[cyclohexyl(methyl)amino]methyl}-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

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: 342.45

Molecular Weight (Monoisotopic): 342.2168

AlogP: 2.97

#Rotatable Bonds: 6

Polar Surface Area: 89.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.65

CX Basic pKa: 7.32

CX LogP: 3.47

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -1.58

References

1. Cavasotto CN, Orry AJ, Murgolo NJ, Czarniecki MF, Kocsi SA, Hawes BE, O'Neill KA, Hine H, Burton MS, Voigt JH, Abagyan RA, Bayne ML, Monsma FJ..  (2008)  Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.,  51  (3): [PMID:18198821] [10.1021/jm070759m]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays