N3-(2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl)-N1,N1,3-trimethylbutane-1,3-diamine

ID: ALA4459788

PubChem CID: 137350805

Max Phase: Preclinical

Molecular Formula: C19H27N7

Molecular Weight: 353.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(C)c1-c1nc(NC(C)(C)CCN(C)C)c2ccncc2n1

Standard InChI:  InChI=1S/C19H27N7/c1-12-16(13(2)25-24-12)18-21-15-11-20-9-7-14(15)17(22-18)23-19(3,4)8-10-26(5)6/h7,9,11H,8,10H2,1-6H3,(H,24,25)(H,21,22,23)

Standard InChI Key:  SHWYBGOPBDGSKM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    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
    6.7746   -3.5182    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
  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
 20 21  1  0
 17 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4459788

   ---

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: 353.47

Molecular Weight (Monoisotopic): 353.2328

AlogP: 3.17

#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: 12.65

CX Basic pKa: 9.35

CX LogP: 2.04

CX LogD: 0.09

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.25

References

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

Source

Source(1):

• Patent Bioactivity Data