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

ID: ALA4586441

Chembl Id: CHEMBL4586441

PubChem CID: 69579679

Max Phase: Preclinical

Molecular Formula: C18H18FN5S

Molecular Weight: 355.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C18H18FN5S/c19-13-3-1-11(2-4-13)15-16(14-7-10-22-18(20)23-14)25-17(24-15)12-5-8-21-9-6-12/h1-4,7,10,12,21H,5-6,8-9H2,(H2,20,22,23)

Standard InChI Key:  PJMVCPOFLFXERX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4586441

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

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: 355.44

Molecular Weight (Monoisotopic): 355.1267

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 76.72

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.85

CX LogP: 2.99

CX LogD: 0.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -0.93

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