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

ID: ALA4538846

PubChem CID: 135368401

Max Phase: Preclinical

Molecular Formula: C17H18ClN5O

Molecular Weight: 343.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12

Standard InChI:  InChI=1S/C17H18ClN5O/c1-17(2,10-24-3)23-16-12-5-7-20-9-14(12)21-15(22-16)11-4-6-19-8-13(11)18/h4-9H,10H2,1-3H3,(H,21,22,23)

Standard InChI Key:  DICWHIMRYHKGBG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   18.2465   -9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4293   -9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8379  -10.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4151  -12.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217  -12.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9995  -12.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9995  -11.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217  -11.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4151  -11.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217  -10.3112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3102  -11.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5879  -11.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5879  -12.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3102  -12.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1374  -12.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8307  -12.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5530  -12.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5530  -13.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8307  -14.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1374  -13.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294   -9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4287  -14.0117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1371   -8.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1371   -7.8596    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4538846

   ---

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: 343.82

Molecular Weight (Monoisotopic): 343.1200

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 72.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.35

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.09

References

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

Source

Source(1):

• Patent Bioactivity Data