4-(1H-indazol-3-yl)-2-((S)-piperidin-3-ylamino)pyrimidine-5-carbonitrile

ID: ALA4776134

PubChem CID: 162643280

Max Phase: Preclinical

Molecular Formula: C17H17N7

Molecular Weight: 319.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C17H17N7/c18-8-11-9-20-17(21-12-4-3-7-19-10-12)22-15(11)16-13-5-1-2-6-14(13)23-24-16/h1-2,5-6,9,12,19H,3-4,7,10H2,(H,23,24)(H,20,21,22)/t12-/m0/s1

Standard InChI Key:  VSVQHBIUNVDFOP-LBPRGKRZSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   37.2054   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2042   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9186   -4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9168   -3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6317   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6366   -4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4236   -4.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9052   -4.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.4158   -3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6664   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4733   -2.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7235   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1680   -0.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3589   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1124   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3081   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5031   -2.3079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5290   -1.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0841   -2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8298   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3809   -3.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1877   -3.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4404   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8864   -1.8586    0.0000 C   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  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 16 17  3  0
 15 16  1  0
 12 18  1  0
 19 18  1  1
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776134

   ---

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: 319.37

Molecular Weight (Monoisotopic): 319.1545

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 102.31

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: 9.36

CX LogP: 1.72

CX LogD: -0.07

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.31

References

1.  (2019)  Inhibitors of cyclin-dependent kinase 7 (cdk7), 

Source

Source(1):

• Patent Bioactivity Data