N-methyl-2-(pyridin-4-yl)-N-[(2R)-1,1,1-trifiuoropropan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4476180

PubChem CID: 135368404

Max Phase: Preclinical

Molecular Formula: C16H14F3N5

Molecular Weight: 333.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](N(C)c1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F

Standard InChI:  InChI=1S/C16H14F3N5/c1-10(16(17,18)19)24(2)15-12-5-8-21-9-13(12)22-14(23-15)11-3-6-20-7-4-11/h3-10H,1-2H3/t10-/m1/s1

Standard InChI Key:  SBPQHDLJGZBWTL-SNVBAGLBSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8216  -13.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205  -14.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326  -14.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308  -12.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436  -13.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443  -14.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570  -14.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653  -14.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605  -13.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514  -12.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787  -14.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770  -15.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896  -15.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008  -15.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950  -14.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818  -14.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471  -12.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372  -11.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625  -12.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483  -10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539  -10.5241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385  -10.5316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419  -10.1158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  1
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476180

   ---

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: 333.32

Molecular Weight (Monoisotopic): 333.1201

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 54.80

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.30

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.13

References

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

Source

Source(1):

• Patent Bioactivity Data