2-({4-[4-(4-Fluorophenyl)-2-(piperidin-4-yl)-1,3-thiazol-5-yl]-pyrimidin-2-yl}amino)ethanol

ID: ALA4534387

Chembl Id: CHEMBL4534387

PubChem CID: 155546751

Max Phase: Preclinical

Molecular Formula: C20H22FN5OS

Molecular Weight: 399.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCCNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C20H22FN5OS/c21-15-3-1-13(2-4-15)17-18(16-7-10-23-20(25-16)24-11-12-27)28-19(26-17)14-5-8-22-9-6-14/h1-4,7,10,14,22,27H,5-6,8-9,11-12H2,(H,23,24,25)

Standard InChI Key:  UWOWTJZXHZSAAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4534387

   ---

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: 399.50

Molecular Weight (Monoisotopic): 399.1529

AlogP: 3.28

#Rotatable Bonds: 6

Polar Surface Area: 82.96

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.85

CX LogP: 2.60

CX LogD: 0.21

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.14

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