4-(2-(1-methylpiperidin-4-yl)-4-(3-(methylsulfonyl)phenyl)thiazol-5-yl)-N-(4-(piperazin-1-yl)phenyl)pyrimidin-2-amine

ID: ALA4286880

Chembl Id: CHEMBL4286880

PubChem CID: 145990035

Max Phase: Preclinical

Molecular Formula: C30H35N7O2S2

Molecular Weight: 589.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1

Standard InChI:  InChI=1S/C30H35N7O2S2/c1-36-16-11-21(12-17-36)29-35-27(22-4-3-5-25(20-22)41(2,38)39)28(40-29)26-10-13-32-30(34-26)33-23-6-8-24(9-7-23)37-18-14-31-15-19-37/h3-10,13,20-21,31H,11-12,14-19H2,1-2H3,(H,32,33,34)

Standard InChI Key:  LNKUDEFEBSXIJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4286880

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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: 589.79

Molecular Weight (Monoisotopic): 589.2294

AlogP: 4.63

#Rotatable Bonds: 7

Polar Surface Area: 103.35

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.07

CX LogP: 3.91

CX LogD: 1.21

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.53

References

1. Tsagris DJ, Birchall K, Bouloc N, Large JM, Merritt A, Smiljanic-Hurley E, Wheldon M, Ansell KH, Kettleborough C, Whalley D, Stewart LB, Bowyer PW, Baker DA, Osborne SA..  (2018)  Trisubstituted thiazoles as potent and selective inhibitors of Plasmodium falciparum protein kinase G (PfPKG).,  28  (19): [PMID:30174152] [10.1016/j.bmcl.2018.08.028]

Source

Source(1):

• Scientific Literature