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

ID: ALA4798141

Chembl Id: CHEMBL4798141

Cas Number: 1032902-80-9

PubChem CID: 25160544

Max Phase: Preclinical

Molecular Formula: C30H39N7O3S

Molecular Weight: 577.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1

Standard InChI:  InChI=1S/C30H39N7O3S/c1-18(2)40-26-16-22(21-11-13-37(6)14-12-21)20(5)15-25(26)33-30-34-28(23-17-31-36-29(23)35-30)32-24-9-7-8-10-27(24)41(38,39)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H3,31,32,33,34,35,36)

Standard InChI Key:  CWXBESRGEPLREF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798141

   N~6~-[5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]-2h-Pyrazolo[3,4-D]pyrimidine-4,6-Diamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 577.76

Molecular Weight (Monoisotopic): 577.2835

AlogP: 5.93

#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: 8.90

CX Basic pKa: 9.23

CX LogP: 4.81

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.48

References

1. 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(1):

• Scientific Literature