7-fluoro-3-(4-(4-(6-methoxynicotinoyl)piperidin-1-yl)-4-oxobutyl)pyrrolo[1,2-a]pyrazin-1(2H)-one

ID: ALA3805393

PubChem CID: 118507411

Max Phase: Preclinical

Molecular Formula: C23H25FN4O4

Molecular Weight: 440.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1

Standard InChI:  InChI=1S/C23H25FN4O4/c1-32-20-6-5-16(12-25-20)22(30)15-7-9-27(10-8-15)21(29)4-2-3-18-14-28-13-17(24)11-19(28)23(31)26-18/h5-6,11-15H,2-4,7-10H2,1H3,(H,26,31)

Standard InChI Key:  ZWSDFCUUVVGTIL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  -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 N   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
    3.7889    0.0269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  8 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3805393

   7-fluoro-3-[4-[4-(6-methoxypyridine-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-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: 440.48

Molecular Weight (Monoisotopic): 440.1860

AlogP: 2.61

#Rotatable Bonds: 7

Polar Surface Area: 96.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.93

CX Basic pKa: 2.57

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.32

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