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

ID: ALA4448543

Chembl Id: CHEMBL4448543

PubChem CID: 155519339

Max Phase: Preclinical

Molecular Formula: C24H29FN6S

Molecular Weight: 452.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCCC3)n2)cc1

Standard InChI:  InChI=1S/C24H29FN6S/c25-19-5-3-17(4-6-19)21-22(32-23(30-21)18-7-10-26-11-8-18)20-9-12-27-24(29-20)28-13-16-31-14-1-2-15-31/h3-6,9,12,18,26H,1-2,7-8,10-11,13-16H2,(H,27,28,29)

Standard InChI Key:  DCHPCNJJRUXWSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448543

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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: 452.60

Molecular Weight (Monoisotopic): 452.2158

AlogP: 4.38

#Rotatable Bonds: 7

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: 9.88

CX LogP: 3.72

CX LogD: -0.01

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.47

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