N2-(6-amino-3-methoxy-5,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-5-chloro-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine

ID: ALA3786892

Chembl Id: CHEMBL3786892

PubChem CID: 127032122

Max Phase: Preclinical

Molecular Formula: C26H32ClN5O3S

Molecular Weight: 530.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C

Standard InChI:  InChI=1S/C26H32ClN5O3S/c1-15(2)36(33,34)22-9-7-6-8-19(22)30-24-18(27)14-29-25(32-24)31-20-12-16-10-11-23(28)26(3,4)17(16)13-21(20)35-5/h6-9,12-15,23H,10-11,28H2,1-5H3,(H2,29,30,31,32)

Standard InChI Key:  WMLFTPJTSQTLNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786892

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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: 530.09

Molecular Weight (Monoisotopic): 529.1914

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 119.23

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.57

CX Basic pKa: 9.78

CX LogP: 5.14

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.71

References

1. Song D, Lee M, Park CH, Ahn S, Yun CS, Lee CO, Kim HR, Hwang JY..  (2016)  Novel 2,4-diaminopyrimidines bearing tetrahydronaphthalenyl moiety against anaplastic lymphoma kinase (ALK): Synthesis, in vitro, ex vivo, and in vivo efficacy studies.,  26  (7): [PMID:26923695] [10.1016/j.bmcl.2016.02.052]

Source

Source(1):

• Scientific Literature