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

ID: ALA5173813

Chembl Id: CHEMBL5173813

PubChem CID: 165437253

Max Phase: Preclinical

Molecular Formula: C24H25Cl2N5OS

Molecular Weight: 502.47

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1)N1CCC(N2CCCC2)CC1

Standard InChI:  InChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29)

Standard InChI Key:  SZKUPGRFEZHAPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173813

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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: 502.47

Molecular Weight (Monoisotopic): 501.1157

AlogP: 5.96

#Rotatable Bonds: 5

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 9.76

CX LogP: 5.08

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.70

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