ethyl 2-methyl-2-((2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)amino)propanoate

ID: ALA4565212

PubChem CID: 145744607

Max Phase: Preclinical

Molecular Formula: C18H19N5O2

Molecular Weight: 337.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C18H19N5O2/c1-4-25-17(24)18(2,3)23-16-13-7-10-20-11-14(13)21-15(22-16)12-5-8-19-9-6-12/h5-11H,4H2,1-3H3,(H,21,22,23)

Standard InChI Key:  SMOQHGUVRZLAPT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   19.0554   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9287   -2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3414   -3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7498   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7757   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1881   -5.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4520   -4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1881   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331   -4.7576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0691   -5.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0691   -6.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8905   -4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7741   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4520   -5.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6265   -5.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6277   -3.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5109   -5.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331   -5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8905   -5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5117   -6.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6265   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7813   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0506   -4.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4844   -3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1967   -3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
 18  9  2  0
  1 22  1  0
  6 14  2  0
 17 20  2  0
 15 19  2  0
 18 10  1  0
 12 21  2  0
 19 12  1  0
 18 15  1  0
  7 14  1  0
 21 16  1  0
 10 11  1  0
  5 20  1  0
 11  5  2  0
 21  9  1  0
 13 17  1  0
  8  7  2  0
 19  6  1  0
 16  3  1  0
  3  1  1  0
 12  8  1  0
 13 10  2  0
  1 23  2  0
 22 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4565212

   ---

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: 337.38

Molecular Weight (Monoisotopic): 337.1539

AlogP: 2.84

#Rotatable Bonds: 5

Polar Surface Area: 89.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.63

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.18

References

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

Source

Source(1):

• Patent Bioactivity Data