SID17402197

ID: ALA1604360

Cas Number: 477857-39-9

PubChem CID: 2767848

Max Phase: Preclinical

Molecular Formula: C23H14F3N3O2

Molecular Weight: 421.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H14F3N3O2/c24-23(25,26)17-5-3-4-16(14-17)22(30)31-18-9-7-15(8-10-18)21-28-13-11-20(29-21)19-6-1-2-12-27-19/h1-14H

Standard InChI Key:  GNPPJOXZHDGDPE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.6373   -5.8002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4745   -0.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -1.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    1.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0455   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5268   -3.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9034    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1604360

   4-[4-(2-Pyridinyl)-2-pyrimidinyl]phenyl 3-(trifluoromethyl)benzenecarboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 421.38

Molecular Weight (Monoisotopic): 421.1038

AlogP: 5.44

#Rotatable Bonds: 4

Polar Surface Area: 64.97

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.87

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays