5-(4-(3-(Trifluoromethoxy)phenyl)piperazin-1-yl)-pyrimidine-2,4-diamine

ID: ALA4439025

Chembl Id: CHEMBL4439025

PubChem CID: 155513582

Max Phase: Preclinical

Molecular Formula: C15H17F3N6O

Molecular Weight: 354.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c(N)n1

Standard InChI:  InChI=1S/C15H17F3N6O/c16-15(17,18)25-11-3-1-2-10(8-11)23-4-6-24(7-5-23)12-9-21-14(20)22-13(12)19/h1-3,8-9H,4-7H2,(H4,19,20,21,22)

Standard InChI Key:  KDNLRAFOUIWRQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439025

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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: 354.34

Molecular Weight (Monoisotopic): 354.1416

AlogP: 1.87

#Rotatable Bonds: 3

Polar Surface Area: 93.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 2.94

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -1.27

References

1. Hopper AT, Brockman A, Wise A, Gould J, Barks J, Radke JB, Sibley LD, Zou Y, Thomas S..  (2019)  Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis.,  62  (3): [PMID:30624926] [10.1021/acs.jmedchem.8b01754]

Source

Source(1):

• Scientific Literature