N2-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

ID: ALA4756013

PubChem CID: 58290846

Max Phase: Preclinical

Molecular Formula: C32H42N6O3S

Molecular Weight: 590.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(Nc3ccccc3S(=O)(=O)C(C)C)nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc2[nH]1

Standard InChI:  InChI=1S/C32H42N6O3S/c1-19(2)41-28-18-24(23-12-14-38(7)15-13-23)21(5)16-27(28)35-32-36-30-25(17-22(6)33-30)31(37-32)34-26-10-8-9-11-29(26)42(39,40)20(3)4/h8-11,16-20,23H,12-15H2,1-7H3,(H3,33,34,35,36,37)

Standard InChI Key:  FAPJXRFDCACRNM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.1908   -4.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4756013

   6-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-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: 590.79

Molecular Weight (Monoisotopic): 590.3039

AlogP: 6.84

#Rotatable Bonds: 9

Polar Surface Area: 112.24

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.77

CX Basic pKa: 8.96

CX LogP: 6.40

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.19

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