4-[4-(4-Fluorophenyl)-2-(piperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidin-2-amine

ID: ALA4465850

Chembl Id: CHEMBL4465850

PubChem CID: 155531508

Max Phase: Preclinical

Molecular Formula: C23H27FN6S

Molecular Weight: 438.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)C1

Standard InChI:  InChI=1S/C23H27FN6S/c1-30-13-9-18(14-30)27-23-26-12-8-19(28-23)21-20(15-2-4-17(24)5-3-15)29-22(31-21)16-6-10-25-11-7-16/h2-5,8,12,16,18,25H,6-7,9-11,13-14H2,1H3,(H,26,27,28)

Standard InChI Key:  PHWHRPFITUQXJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465850

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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: 438.58

Molecular Weight (Monoisotopic): 438.2002

AlogP: 3.99

#Rotatable Bonds: 5

Polar Surface Area: 65.97

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.87

CX LogP: 3.26

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.33

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