4-[4-(4-Fluorophenyl)-2-(piperidin-4-yl)-1,3-thiazol-5-yl]-2-(pyrrolidin-1-yl)pyrimidine

ID: ALA4471859

Chembl Id: CHEMBL4471859

PubChem CID: 142702661

Max Phase: Preclinical

Molecular Formula: C22H24FN5S

Molecular Weight: 409.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCCC3)n2)cc1

Standard InChI:  InChI=1S/C22H24FN5S/c23-17-5-3-15(4-6-17)19-20(29-21(27-19)16-7-10-24-11-8-16)18-9-12-25-22(26-18)28-13-1-2-14-28/h3-6,9,12,16,24H,1-2,7-8,10-11,13-14H2

Standard InChI Key:  MQCUWPFXZRPVQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471859

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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: 409.53

Molecular Weight (Monoisotopic): 409.1736

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 53.94

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.85

CX LogP: 4.33

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.39

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