4-(4-(4-Fluorophenyl)-2-(piperidin-4-yl)thiazol-5-yl)-N-(2-methylpyridin-4-yl)pyrimidin-2-amine

ID: ALA4591417

Chembl Id: CHEMBL4591417

PubChem CID: 155568798

Max Phase: Preclinical

Molecular Formula: C24H23FN6S

Molecular Weight: 446.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1

Standard InChI:  InChI=1S/C24H23FN6S/c1-15-14-19(8-12-27-15)29-24-28-13-9-20(30-24)22-21(16-2-4-18(25)5-3-16)31-23(32-22)17-6-10-26-11-7-17/h2-5,8-9,12-14,17,26H,6-7,10-11H2,1H3,(H,27,28,29,30)

Standard InChI Key:  ZDESNDWWUUVJLG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4591417

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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: 446.56

Molecular Weight (Monoisotopic): 446.1689

AlogP: 5.32

#Rotatable Bonds: 5

Polar Surface Area: 75.62

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.44

CX Basic pKa: 9.86

CX LogP: 4.17

CX LogD: 1.05

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.27

References

1. Matralis AN, Malik A, Penzo M, Moreno I, Almela MJ, Camino I, Crespo B, Saadeddin A, Ghidelli-Disse S, Rueda L, Calderon F, Osborne SA, Drewes G, Böesche M, Fernández-Álvaro E, Martin Hernando JI, Baker DA..  (2019)  Development of Chemical Entities Endowed with Potent Fast-Killing Properties against Plasmodium falciparum Malaria Parasites.,  62  (20): [PMID:31566384] [10.1021/acs.jmedchem.9b01099]

Source

Source(1):

• Scientific Literature