(4-((5-Chloro-4-(5-methylthiophen-2-yl)pyrimidin-2-yl)amino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone

ID: ALA5207951

Chembl Id: CHEMBL5207951

PubChem CID: 168296095

Max Phase: Preclinical

Molecular Formula: C25H28ClN5OS

Molecular Weight: 482.05

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)ncc2Cl)s1

Standard InChI:  InChI=1S/C25H28ClN5OS/c1-17-4-9-22(33-17)23-21(26)16-27-25(29-23)28-19-7-5-18(6-8-19)24(32)31-14-10-20(11-15-31)30-12-2-3-13-30/h4-9,16,20H,2-3,10-15H2,1H3,(H,27,28,29)

Standard InChI Key:  XUSXYTHXOGZIGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207951

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 482.05

Molecular Weight (Monoisotopic): 481.1703

AlogP: 5.61

#Rotatable Bonds: 5

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.46

CX Basic pKa: 9.76

CX LogP: 4.96

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.72

References

1. Galal KA, Truong A, Kwarcinski F, de Silva C, Avalani K, Havener TM, Chirgwin ME, Merten E, Ong HW, Willis C, Abdelwaly A, Helal MA, Derbyshire ER, Zutshi R, Drewry DH..  (2022)  Identification of Novel 2,4,5-Trisubstituted Pyrimidines as Potent Dual Inhibitors of Plasmodial PfGSK3/PfPK6 with Activity against Blood Stage Parasites In Vitro.,  65  (19.0): [PMID:36166733] [10.1021/acs.jmedchem.2c00996]

Source

Source(1):

• Scientific Literature