ID: ALA5173498

Max Phase: Preclinical

Molecular Formula: C20H15N3O2S

Molecular Weight: 361.43

Representations

Canonical SMILES:  COC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1

Standard InChI:  InChI=1S/C20H15N3O2S/c1-25-19(24)13-6-8-15(9-7-13)22-20-21-11-10-16(23-20)18-12-14-4-2-3-5-17(14)26-18/h2-12H,1H3,(H,21,22,23)

Standard InChI Key:  LFKXXDAYMBHOIX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 361.43

Molecular Weight (Monoisotopic): 361.0885

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa: 0.98

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.34

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