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

ID: ALA4457273

PubChem CID: 137350817

Max Phase: Preclinical

Molecular Formula: C16H16N6O

Molecular Weight: 308.35

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H16N6O/c1-16(2,15(17)23)22-14-11-5-8-19-9-12(11)20-13(21-14)10-3-6-18-7-4-10/h3-9H,1-2H3,(H2,17,23)(H,20,21,22)

Standard InChI Key:  UONGWIKGFYVPKT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   18.9481   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3608   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7692   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0748   -3.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7951   -7.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2075   -5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4714   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2075   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3525   -4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0886   -5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0886   -6.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9100   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7936   -5.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4714   -5.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6459   -5.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6471   -3.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5303   -5.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3525   -5.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9100   -5.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5311   -6.7819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6459   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8008   -3.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0701   -4.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 18  9  2  0
  4 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  2  1  0
  2  4  1  0
 12  8  1  0
 13 10  2  0
  4 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4457273

   ---

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: 308.35

Molecular Weight (Monoisotopic): 308.1386

AlogP: 1.76

#Rotatable Bonds: 4

Polar Surface Area: 106.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.31

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.19

References

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

Source

Source(1):

• Patent Bioactivity Data