US8592432, 83

ID: ALA3651885

Chembl Id: CHEMBL3651885

PubChem CID: 44467550

Max Phase: Preclinical

Molecular Formula: C29H38N8O3S

Molecular Weight: 578.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]nnc3n2)c(OC(C)C)cc1C1CCN(C)CC1

Standard InChI:  InChI=1S/C29H38N8O3S/c1-17(2)40-24-16-21(20-11-13-37(6)14-12-20)19(5)15-23(24)31-29-32-27(26-28(33-29)35-36-34-26)30-22-9-7-8-10-25(22)41(38,39)18(3)4/h7-10,15-18,20H,11-14H2,1-6H3,(H3,30,31,32,33,34,35,36)

Standard InChI Key:  HYVDZBWKEAFWAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3651885

   5-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-7-N-(2-propan-2-ylsulfonylphenyl)-2H-triazolo[4,5-d]pyrimidine-5,7-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: 578.74

Molecular Weight (Monoisotopic): 578.2788

AlogP: 5.32

#Rotatable Bonds: 9

Polar Surface Area: 138.02

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.53

CX Basic pKa: 9.10

CX LogP: 4.55

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.31

References

1.  (2013)  Compounds and compositions as protein kinase inhibitors, 

2. Michellys PY,Chen B,Jiang T,Jin Y,Lu W,Marsilje TH,Pei W,Uno T,Zhu X,Wu B,Nguyen TN,Bursulaya B,Lee C,Li N,Kim S,Tuntland T,Liu B,Sun F,Steffy A,Hood T.  (2016)  Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors.,  26  (3.0): [PMID:26750252] [10.1016/j.bmcl.2015.11.049]

Source

Source(2):

• Scientific Literature
• BindingDB Database