2-(3-chloropyridin-4-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4513243

PubChem CID: 135368320

Max Phase: Preclinical

Molecular Formula: C16H13ClF3N5

Molecular Weight: 367.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(Nc1nc(-c2ccncc2Cl)nc2cnccc12)C(F)(F)F

Standard InChI:  InChI=1S/C16H13ClF3N5/c1-15(2,16(18,19)20)25-14-10-4-6-22-8-12(10)23-13(24-14)9-3-5-21-7-11(9)17/h3-8H,1-2H3,(H,23,24,25)

Standard InChI Key:  GPKFECYSQTWZCI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   18.1557  -10.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3385  -10.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7471  -11.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3243  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6309  -13.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9087  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9087  -12.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6309  -11.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3243  -12.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6309  -10.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194  -11.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971  -12.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971  -12.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194  -13.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0466  -13.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7399  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622  -13.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622  -14.1536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7399  -14.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0466  -14.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3373   -9.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379  -14.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.0443   -9.2233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6289   -9.2254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3302   -8.8158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  2  0
  6 14  1  0
  4 15  1  0
 16 15  2  0
 17 16  1  0
 17 18  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 10  2  1  0
  2 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513243

   ---

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: 367.76

Molecular Weight (Monoisotopic): 367.0812

AlogP: 4.49

#Rotatable Bonds: 3

Polar Surface Area: 63.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.52

CX Basic pKa: 2.35

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.03

References

1.  (2018)  6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, 

Source

Source(1):

• Patent Bioactivity Data