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

ID: ALA5174619

PubChem CID: 166082715

Max Phase: Preclinical

Molecular Formula: C23H25F6N7O4

Molecular Weight: 577.49

Names and Identifiers

Canonical SMILES:  C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F

Standard InChI:  InChI=1S/C23H25F6N7O4/c1-12(32-14-9-31-33-20(38)18(14)23(27,28)29)11-40-6-3-17(37)35-4-5-36-16(10-35)21(39)34(2)15-7-13(22(24,25)26)8-30-19(15)36/h7-9,12,16H,3-6,10-11H2,1-2H3,(H2,32,33,38)/t12-,16?/m0/s1

Standard InChI Key:  LOFCOPHVUTXSRB-HKALDPMFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5174619

   ---

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: 577.49

Molecular Weight (Monoisotopic): 577.1872

AlogP: 2.10

#Rotatable Bonds: 7

Polar Surface Area: 123.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.07

CX Basic pKa: 4.39

CX LogP: 0.49

CX LogD: 0.49

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -1.45

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