4-(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide

ID: ALA4483368

PubChem CID: 155540528

Max Phase: Preclinical

Molecular Formula: C26H33N9O3S

Molecular Weight: 551.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3nccc(N4CCN(C(=O)Nc5ccc(S(N)(=O)=O)cc5)CC4)n3)cc2)CC1

Standard InChI:  InChI=1S/C26H33N9O3S/c1-32-12-14-33(15-13-32)22-6-2-20(3-7-22)29-25-28-11-10-24(31-25)34-16-18-35(19-17-34)26(36)30-21-4-8-23(9-5-21)39(27,37)38/h2-11H,12-19H2,1H3,(H,30,36)(H2,27,37,38)(H,28,29,31)

Standard InChI Key:  WYEIYPLWMPVSMM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483368

   ---

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: 551.68

Molecular Weight (Monoisotopic): 551.2427

AlogP: 1.97

#Rotatable Bonds: 6

Polar Surface Area: 140.03

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.25

CX Basic pKa: 7.96

CX LogP: 2.41

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -1.89

References

1. Li Y, Ye T, Xu L, Dong Y, Luo Y, Wang C, Han Y, Chen K, Qin M, Liu Y, Zhao Y..  (2019)  Discovery of 4-piperazinyl-2-aminopyrimidine derivatives as dual inhibitors of JAK2 and FLT3.,  181  [PMID:31408808] [10.1016/j.ejmech.2019.111590]

Source

Source(1):

• Scientific Literature