N-(1-methylcyclopropyl)-2-(2H-1,2,3,4-tetrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4514307

PubChem CID: 137350640

Max Phase: Preclinical

Molecular Formula: C12H12N8

Molecular Weight: 268.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(Nc2nc(-c3nn[nH]n3)nc3cnccc23)CC1

Standard InChI:  InChI=1S/C12H12N8/c1-12(3-4-12)16-9-7-2-5-13-6-8(7)14-10(15-9)11-17-19-20-18-11/h2,5-6H,3-4H2,1H3,(H,14,15,16)(H,17,18,19,20)

Standard InChI Key:  VBRSIZGFUHKGKX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.4863  -11.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990  -10.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -10.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390  -13.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318  -14.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318  -14.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861  -12.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849  -13.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971  -13.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953  -11.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081  -12.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088  -13.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6215  -13.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298  -13.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250  -12.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116  -10.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -9.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784  -13.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350  -13.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
 19  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
 17  2  1  0
  2 18  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514307

   ---

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: 268.28

Molecular Weight (Monoisotopic): 268.1185

AlogP: 1.17

#Rotatable Bonds: 3

Polar Surface Area: 105.16

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.88

CX Basic pKa: 3.42

CX LogP: 1.52

CX LogD: 0.15

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.96

References

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

Source

Source(1):

• Patent Bioactivity Data