2-(5-methyl-1H-pyrazol-4-yl)-N-[(1R)-1-phenylethyl]pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4483329

PubChem CID: 137350736

Max Phase: Preclinical

Molecular Formula: C19H18N6

Molecular Weight: 330.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]ncc1-c1nc(N[C@H](C)c2ccccc2)c2ccncc2n1

Standard InChI:  InChI=1S/C19H18N6/c1-12(14-6-4-3-5-7-14)22-18-15-8-9-20-11-17(15)23-19(24-18)16-10-21-25-13(16)2/h3-12H,1-2H3,(H,21,25)(H,22,23,24)/t12-/m1/s1

Standard InChI Key:  OLESVIISSSWSSI-GFCCVEGCSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2680  -12.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966  -15.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893  -16.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436  -13.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425  -14.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546  -15.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656  -13.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663  -14.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790  -15.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873  -14.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825  -13.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734  -13.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691  -12.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539  -11.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386  -14.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2925  -15.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9579  -11.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441  -10.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288   -9.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260  -10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433  -11.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827  -12.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857  -16.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4 18  1  0
 17  2  1  0
  5  6  2  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  1  1  0
 12  2  1  0
  1 16  1  0
 17 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
  1 24  1  1
  3 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483329

   ---

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: 330.40

Molecular Weight (Monoisotopic): 330.1593

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.19

CX Basic pKa: 2.58

CX LogP: 3.34

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.58

References

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

Source

Source(1):

• Patent Bioactivity Data