N-(1-amino-2-methylpropan-2-yl)-2-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4476350

PubChem CID: 135368004

Max Phase: Preclinical

Molecular Formula: C14H17N7

Molecular Weight: 283.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(CN)Nc1nc(-c2cn[nH]c2)nc2cnccc12

Standard InChI:  InChI=1S/C14H17N7/c1-14(2,8-15)21-13-10-3-4-16-7-11(10)19-12(20-13)9-5-17-18-6-9/h3-7H,8,15H2,1-2H3,(H,17,18)(H,19,20,21)

Standard InChI Key:  KTRVKZXQBVEQBL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   14.7837  -11.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9665  -11.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751  -12.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6868  -14.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7796  -15.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5795  -15.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1338  -13.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1327  -14.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8449  -14.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8431  -13.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5558  -13.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5566  -14.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2693  -14.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9775  -14.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9728  -13.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637  -13.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2593  -12.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4288  -14.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9827  -15.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9606  -11.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653  -10.7497    0.0000 N   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 19  1  0
 18  4  2  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 14  4  1  0
 18 19  1  0
 17  2  1  0
  2 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476350

   ---

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: 283.34

Molecular Weight (Monoisotopic): 283.1545

AlogP: 1.56

#Rotatable Bonds: 4

Polar Surface Area: 105.40

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.27

CX Basic pKa: 9.56

CX LogP: 0.40

CX LogD: -1.43

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.40

References

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

Source

Source(1):

• Patent Bioactivity Data