US9283225, A1

ID: ALA3899652

PubChem CID: 71261882

Max Phase: Preclinical

Molecular Formula: C24H16F4N6O3

Molecular Weight: 512.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCc2c(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)ccnc2N1

Standard InChI:  InChI=1S/C24H16F4N6O3/c25-17-10-13(6-7-19(17)37-18-8-9-29-21-15(18)11-30-23(36)33-21)32-22(35)16-12-31-34(20(16)24(26,27)28)14-4-2-1-3-5-14/h1-10,12H,11H2,(H,32,35)(H2,29,30,33,36)

Standard InChI Key:  NDMHWVQYGCWZAS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3899652

   N-[3-fluoro-4-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

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: 512.42

Molecular Weight (Monoisotopic): 512.1220

AlogP: 5.10

#Rotatable Bonds: 5

Polar Surface Area: 110.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.56

CX Basic pKa: 4.46

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.60

References

1.  (2016)  Pyrido-pyrimidine derivatives, 

Source

Source(1):

• BindingDB Database