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

ID: ALA4552534

Chembl Id: CHEMBL4552534

PubChem CID: 155556250

Max Phase: Preclinical

Molecular Formula: C24H28FN5OS

Molecular Weight: 453.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O[C@H]1CC[C@H](Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)CC1

Standard InChI:  InChI=1S/C24H28FN5OS/c25-17-3-1-15(2-4-17)21-22(32-23(30-21)16-9-12-26-13-10-16)20-11-14-27-24(29-20)28-18-5-7-19(31)8-6-18/h1-4,11,14,16,18-19,26,31H,5-10,12-13H2,(H,27,28,29)/t18-,19-

Standard InChI Key:  ANPIPTQZXFHEKP-WGSAOQKQSA-N

Alternative Forms

1. Parent:

   

   ALA4552534

   ---

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: 453.59

Molecular Weight (Monoisotopic): 453.1999

AlogP: 4.59

#Rotatable Bonds: 5

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: 3.70

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -0.96

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