N-(4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-4-(4-nitrophenyl)pyrimidin-2-amine

ID: ALA5273566

Chembl Id: CHEMBL5273566

Max Phase: Preclinical

Molecular Formula: C22H21F3N6O2

Molecular Weight: 458.44

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C22H21F3N6O2/c1-29-10-12-30(13-11-29)20-7-4-16(14-18(20)22(23,24)25)27-21-26-9-8-19(28-21)15-2-5-17(6-3-15)31(32)33/h2-9,14H,10-13H2,1H3,(H,26,27,28)

Standard InChI Key:  PCZLHHXHFHLORK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273566

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 458.44

Molecular Weight (Monoisotopic): 458.1678

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 87.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.66

CX LogP: 4.97

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.71

References

1. Wlodarchak N, Feltenberger JB, Ye Z, Beczkiewicz J, Procknow R, Yan G, King TM, Golden JE, Striker R..  (2021)  Engineering Selectivity for Reduced Toxicity of Bacterial Kinase Inhibitors Using Structure-Guided Medicinal Chemistry.,  12  (2.0): [PMID:35035774] [10.1021/acsmedchemlett.0c00580]

Source

Source(1):

• Scientific Literature