(E)-5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(3-methoxy-5,5-dimethyl-6-((4-methylpiperazin-1-yl)imino)-5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidine-2,4-diamine

ID: ALA3785774

Chembl Id: CHEMBL3785774

PubChem CID: 127030999

Max Phase: Preclinical

Molecular Formula: C31H40ClN7O3S

Molecular Weight: 626.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCN(C)CC1)C2(C)C

Standard InChI:  InChI=1S/C31H40ClN7O3S/c1-20(2)43(40,41)27-10-8-7-9-24(27)34-29-23(32)19-33-30(36-29)35-25-17-21-11-12-28(37-39-15-13-38(5)14-16-39)31(3,4)22(21)18-26(25)42-6/h7-10,17-20H,11-16H2,1-6H3,(H2,33,34,35,36)/b37-28+

Standard InChI Key:  HRJNXIYDEXHXQM-PNFNHJRFSA-N

Alternative Forms

1. Parent:

   

   ALA3785774

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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: 626.23

Molecular Weight (Monoisotopic): 625.2602

AlogP: 5.64

#Rotatable Bonds: 8

Polar Surface Area: 112.05

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 7.09

CX LogP: 5.67

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: -0.93

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