2-(4-(4-(1-isopropyl-1H-pyrazole-4-carbonyl)piperidin-1-yl)-4-oxobutyl)-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

ID: ALA3806049

PubChem CID: 136175126

Max Phase: Preclinical

Molecular Formula: C23H30N6O3

Molecular Weight: 438.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1

Standard InChI:  InChI=1S/C23H30N6O3/c1-15(2)29-14-17(13-24-29)21(31)16-7-11-28(12-8-16)20(30)6-4-5-19-25-22-18(23(32)26-19)9-10-27(22)3/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,25,26,32)

Standard InChI Key:  LMUIMYHRSNNJLB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8215    1.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049   -0.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1155    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4196    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4298    2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1359    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318    2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7331    3.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7693    3.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7412    5.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9575    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4988    7.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9988    7.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5305    6.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3810    8.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8949    9.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5742    8.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3806049

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.53

Molecular Weight (Monoisotopic): 438.2379

AlogP: 2.48

#Rotatable Bonds: 7

Polar Surface Area: 105.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.58

CX Basic pKa: 3.86

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.50

References

1. Abdel-Magid AF..  (2016)  Potential Use of Inhibitors of Tankyrases and PARP-1 as Treatment for Cancer and Other Diseases.,  7  (3): [PMID:26985304] [10.1021/acsmedchemlett.6b00017]

Source

Source(1):

• Scientific Literature