N-(1-methylcyclobutyl)-2-(pyrimidin-4-yl)-1,7-naphthyridin-4-amine

ID: ALA4483764

PubChem CID: 135390576

Max Phase: Preclinical

Molecular Formula: C17H17N5

Molecular Weight: 291.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(Nc2cc(-c3ccncn3)nc3cnccc23)CCC1

Standard InChI:  InChI=1S/C17H17N5/c1-17(5-2-6-17)22-14-9-15(13-4-8-19-11-20-13)21-16-10-18-7-3-12(14)16/h3-4,7-11H,2,5-6H2,1H3,(H,21,22)

Standard InChI Key:  XDCZJBKBUHYSNO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.2144   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324   -3.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -4.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -6.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -7.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482   -7.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259   -7.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210   -6.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225   -8.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -6.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -6.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -7.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259   -7.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -7.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206   -4.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
 17 11  2  0
  5 20  2  0
  8  6  2  0
  9 16  1  0
 13 17  1  0
 14 11  1  0
 19  9  2  0
  8 21  1  0
 13 12  2  0
 18 14  2  0
 15 10  1  0
 10 16  2  0
 15  5  1  0
 20  6  1  0
 12 18  1  0
 20  7  1  0
  5 19  1  0
 21 15  2  0
  8 12  1  0
  7  1  1  0
  1 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483764

   ---

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: 291.36

Molecular Weight (Monoisotopic): 291.1484

AlogP: 3.44

#Rotatable Bonds: 3

Polar Surface Area: 63.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.31

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.48

References

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

Source

Source(1):

• Patent Bioactivity Data