N1,N1,3-trimethyl-N3-(2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl)butane-1,3-diamine

ID: ALA4476463

PubChem CID: 145744608

Max Phase: Preclinical

Molecular Formula: C18H22F3N7

Molecular Weight: 393.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCC(C)(C)Nc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12

Standard InChI:  InChI=1S/C18H22F3N7/c1-17(2,6-8-28(3)4)26-16-11-5-7-22-10-13(11)24-15(25-16)12-9-23-27-14(12)18(19,20)21/h5,7,9-10H,6,8H2,1-4H3,(H,23,27)(H,24,25,26)

Standard InChI Key:  GRPMEXOJKIUSID-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.7298   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   -1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -3.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -4.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -4.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740   -5.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804   -4.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -2.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633   -3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -5.8084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -6.8464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -6.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4 14  2  0
  7  5  2  0
  8 12  1  0
 13  8  2  0
  7 15  1  0
 11  9  1  0
  9 12  2  0
 11  4  1  0
 14  5  1  0
 14  6  1  0
  4 13  1  0
 15 11  2  0
  7 10  1  0
  6  2  1  0
  2 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 10  2  0
 17 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 21 27  1  0
 21 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476463

   ---

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: 393.42

Molecular Weight (Monoisotopic): 393.1889

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 82.62

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 9.19

CX LogP: 2.38

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.39

References

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

Source

Source(1):

• Patent Bioactivity Data