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

ID: ALA4536120

Chembl Id: CHEMBL4536120

PubChem CID: 155548188

Max Phase: Preclinical

Molecular Formula: C22H24FN5OS

Molecular Weight: 425.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC1CCN(c2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)C1

Standard InChI:  InChI=1S/C22H24FN5OS/c23-16-3-1-14(2-4-16)19-20(30-21(27-19)15-5-9-24-10-6-15)18-7-11-25-22(26-18)28-12-8-17(29)13-28/h1-4,7,11,15,17,24,29H,5-6,8-10,12-13H2

Standard InChI Key:  RPSRAXZQELBYDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4536120

   ---

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: 425.53

Molecular Weight (Monoisotopic): 425.1686

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 74.17

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.85

CX LogP: 3.19

CX LogD: 0.80

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.23

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