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

ID: ALA4585067

PubChem CID: 137350911

Max Phase: Preclinical

Molecular Formula: C15H16N6

Molecular Weight: 280.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1n[nH]cc1-c1nc(NC2(C)CC2)c2ccncc2n1

Standard InChI:  InChI=1S/C15H16N6/c1-9-11(7-17-21-9)13-18-12-8-16-6-3-10(12)14(19-13)20-15(2)4-5-15/h3,6-8H,4-5H2,1-2H3,(H,17,21)(H,18,19,20)

Standard InChI Key:  HQFDCITUHVQXEV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    8.2627  -11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455  -11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8541  -12.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740  -14.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668  -15.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668  -15.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234  -14.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699  -15.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211  -13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199  -14.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321  -14.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303  -13.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431  -13.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438  -14.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565  -14.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647  -14.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600  -13.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509  -13.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466  -12.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631  -16.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314  -11.0528    0.0000 C   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  8  1  0
  7  4  2  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 14  2  0
 13 12  2  0
 12  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  2  1  0
 16  4  1  0
  5 20  1  0
  2 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4585067

   ---

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: 280.34

Molecular Weight (Monoisotopic): 280.1436

AlogP: 2.69

#Rotatable Bonds: 3

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: 12.06

CX Basic pKa: 2.92

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.98

References

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

Source

Source(1):

• Patent Bioactivity Data