5-(methyl-d3)-8-(3-((S)-2-((6-oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl)oxy)propoxy)propanoyl)-3-(trifluoromethyl)-7,8,9,10-tetrahydro-5H-pyrazino[1,2-a]pyrido[3,2-e]pyrazin-6(6aH)-one

ID: ALA5183629

PubChem CID: 168280539

Max Phase: Preclinical

Molecular Formula: C23H24F6N6O5

Molecular Weight: 578.47

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])N1C(=O)C2CN(C(=O)CCOC[C@H](C)Oc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21

Standard InChI:  InChI=1S/C23H24F6N6O5/c1-12(40-16-9-31-32-20(37)18(16)23(27,28)29)11-39-6-3-17(36)34-4-5-35-15(10-34)21(38)33(2)14-7-13(22(24,25)26)8-30-19(14)35/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,32,37)/t12-,15?/m0/s1/i2D3

Standard InChI Key:  GBSGWPUVFQRELF-LMAJKFRPSA-N

Molfile:  

 
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M  ISO  3  41   2  42   2  43   2
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 578.47

Molecular Weight (Monoisotopic): 578.1712

AlogP: 2.07

#Rotatable Bonds: 7

Polar Surface Area: 120.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.99

CX Basic pKa: 4.39

CX LogP: 0.81

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: -1.30

References

1. Kargbo RB..  (2022)  Recent Discovery of PARP7 Inhibitors as Anticancer Agents.,  13  (11.0): [PMID:36385937] [10.1021/acsmedchemlett.2c00416]

Source

Source(1):

• Scientific Literature