4-{[2-(3-chloropyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino}-2,4-dimethylpentan-2-ol

ID: ALA4475979

PubChem CID: 135368268

Max Phase: Preclinical

Molecular Formula: C19H22ClN5O

Molecular Weight: 371.87

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H22ClN5O/c1-18(2,11-19(3,4)26)25-17-13-6-8-22-10-15(13)23-16(24-17)12-5-7-21-9-14(12)20/h5-10,26H,11H2,1-4H3,(H,23,24,25)

Standard InChI Key:  XCYRNDNAPFRZGW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   18.2465  -10.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4293  -10.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8379  -11.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4151  -12.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217  -13.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9995  -12.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9995  -11.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217  -11.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4151  -11.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217  -10.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3102  -11.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5879  -11.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5879  -12.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3102  -13.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1374  -13.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8307  -12.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5530  -13.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5530  -14.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8307  -14.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1374  -14.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294   -9.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4287  -14.4162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1371   -9.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1371   -8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8448   -9.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408   -8.6672    0.0000 O   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
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475979

   ---

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: 371.87

Molecular Weight (Monoisotopic): 371.1513

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 83.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.36

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.79

References

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

Source

Source(1):

• Patent Bioactivity Data