N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-3-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-amine

ID: ALA5187375

PubChem CID: 168279644

Max Phase: Preclinical

Molecular Formula: C18H12ClF2N5

Molecular Weight: 371.78

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccc(F)cc2)c2c(Nc3ccc(F)c(Cl)c3)ncnc12

Standard InChI:  InChI=1S/C18H12ClF2N5/c1-10-16-17(26(25-10)13-5-2-11(20)3-6-13)18(23-9-22-16)24-12-4-7-15(21)14(19)8-12/h2-9H,1H3,(H,22,23,24)

Standard InChI Key:  LBSCIFOFCMWXSU-UHFFFAOYSA-N

Molfile:  

 
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    1.5637    0.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0706   -0.3178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7866   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165   -2.5133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5187375

   ---

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: 371.78

Molecular Weight (Monoisotopic): 371.0749

AlogP: 4.80

#Rotatable Bonds: 3

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.61

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -2.27

References

1. Ayati A, Moghimi S, Toolabi M, Foroumadi A..  (2021)  Pyrimidine-based EGFR TK inhibitors in targeted cancer therapy.,  221  [PMID:33992931] [10.1016/j.ejmech.2021.113523]

Source

Source(1):

• Scientific Literature