5-chloro-N4-(1-cyclopropyl-3-(isopropylsulfonyl)-1H-pyrazol-4-yl)-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)pyrimidine-2,4-diamine

ID: ALA3786976

Chembl Id: CHEMBL3786976

PubChem CID: 126747054

Max Phase: Preclinical

Molecular Formula: C28H38ClN7O3S

Molecular Weight: 588.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ncc(Cl)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1

Standard InChI:  InChI=1S/C28H38ClN7O3S/c1-16(2)39-25-13-21(19-8-10-30-11-9-19)18(5)12-23(25)33-28-31-14-22(29)26(34-28)32-24-15-36(20-6-7-20)35-27(24)40(37,38)17(3)4/h12-17,19-20,30H,6-11H2,1-5H3,(H2,31,32,33,34)

Standard InChI Key:  SHQNIGYVFYUGAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786976

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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: 588.18

Molecular Weight (Monoisotopic): 587.2445

AlogP: 5.89

#Rotatable Bonds: 10

Polar Surface Area: 123.06

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.72

CX Basic pKa: 10.33

CX LogP: 4.80

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.15

References

1. Zhang P, Dong J, Zhong B, Zhang D, Yuan H, Jin C, Xu X, Li H, Zhou Y, Liang Z, Ji M, Xu T, Song G, Zhang L, Chen G, Meng X, Sun D, Shih J, Zhang R, Hou G, Wang C, Jin Y, Yang Q..  (2016)  Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors.,  26  (8): [PMID:26979157] [10.1016/j.bmcl.2016.03.017]

Source

Source(1):

• Scientific Literature