US8592432, 34

ID: ALA3651854

Chembl Id: CHEMBL3651854

PubChem CID: 44467827

Max Phase: Preclinical

Molecular Formula: C31H41N7O3S

Molecular Weight: 591.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1

Standard InChI:  InChI=1S/C31H41N7O3S/c1-18(2)41-26-17-23(22-12-14-38(7)15-13-22)20(5)16-25(26)33-31-34-29(28-21(6)36-37-30(28)35-31)32-24-10-8-9-11-27(24)42(39,40)19(3)4/h8-11,16-19,22H,12-15H2,1-7H3,(H3,32,33,34,35,36,37)

Standard InChI Key:  AFTBNZZMNUUEFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3651854

   N6-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-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: 591.78

Molecular Weight (Monoisotopic): 591.2992

AlogP: 6.24

#Rotatable Bonds: 9

Polar Surface Area: 125.13

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.92

CX Basic pKa: 8.96

CX LogP: 5.86

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.35

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