3-(4-(4-(4-methoxybenzoyl)piperidin-1-yl)-4-oxobutyl)-6-methylpyrrolo[1,2-a]pyrazin-1(2H)-one

ID: ALA3805896

PubChem CID: 118498201

Max Phase: Preclinical

Molecular Formula: C25H29N3O4

Molecular Weight: 435.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4c(C)ccc4c(=O)[nH]3)CC2)cc1

Standard InChI:  InChI=1S/C25H29N3O4/c1-17-6-11-22-25(31)26-20(16-28(17)22)4-3-5-23(29)27-14-12-19(13-15-27)24(30)18-7-9-21(32-2)10-8-18/h6-11,16,19H,3-5,12-15H2,1-2H3,(H,26,31)

Standard InChI Key:  CSZYQIKNQBWYMC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  -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
  -14.0427    5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0477    7.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7512    8.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4497    7.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4446    5.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7532    9.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7151   10.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
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 28 29  1  0
 29 30  2  0
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 31 32  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3805896

   3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

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: 435.52

Molecular Weight (Monoisotopic): 435.2158

AlogP: 3.39

#Rotatable Bonds: 7

Polar Surface Area: 83.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.08

CX Basic pKa: ┄

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.96

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