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

ID: ALA4530907

Chembl Id: CHEMBL4530907

PubChem CID: 155546045

Max Phase: Preclinical

Molecular Formula: C25H32FN7S

Molecular Weight: 481.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(CCNc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)CC1

Standard InChI:  InChI=1S/C25H32FN7S/c1-32-14-16-33(17-15-32)13-12-29-25-28-11-8-21(30-25)23-22(18-2-4-20(26)5-3-18)31-24(34-23)19-6-9-27-10-7-19/h2-5,8,11,19,27H,6-7,9-10,12-17H2,1H3,(H,28,29,30)

Standard InChI Key:  BIIBDIFZLRDBEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4530907

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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: 481.65

Molecular Weight (Monoisotopic): 481.2424

AlogP: 3.53

#Rotatable Bonds: 7

Polar Surface Area: 69.21

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.86

CX LogP: 3.16

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.47

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