1-(4-amino-6-(cyclohexylmethoxy)-2-(4-(N-methylsulfamoyl)phenylamino)pyrimidin-5-yl)-2-cyanodiazene oxide

ID: ALA2425903

Chembl Id: CHEMBL2425903

PubChem CID: 72708420

Max Phase: Preclinical

Molecular Formula: C19H24N8O4S

Molecular Weight: 460.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1

Standard InChI:  InChI=1S/C19H24N8O4S/c1-22-32(29,30)15-9-7-14(8-10-15)24-19-25-17(21)16(27(28)23-12-20)18(26-19)31-11-13-5-3-2-4-6-13/h7-10,13,22H,2-6,11H2,1H3,(H3,21,24,25,26)/b27-23-

Standard InChI Key:  KRCMSHILTUKGTA-VYIQYICTSA-N

Alternative Forms

1. Parent:

   

   ALA2425903

   [4-Amino-6-(cyclohexylmethoxy)-2-[4-(methylsulfamoyl)anilino]pyrimidin-5-yl]-cyanoimino-oxidoazanium

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: 460.52

Molecular Weight (Monoisotopic): 460.1641

AlogP: 2.74

#Rotatable Bonds: 8

Polar Surface Area: 181.45

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.57

CX Basic pKa: 0.75

CX LogP: 0.97

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -1.24

References

1. Boschi D, Tosco P, Chandra N, Chaurasia S, Fruttero R, Griffin R, Wang LZ, Gasco A..  (2013)  6-Cyclohexylmethoxy-5-(cyano-NNO-azoxy)pyrimidine-4-amine: a new scaffold endowed with potent CDK2 inhibitory activity.,  68  [PMID:23994326] [10.1016/j.ejmech.2013.07.031]

Source

Source(1):

• Scientific Literature