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: ALA5209116

PubChem CID: 167173794

Max Phase: Preclinical

Molecular Formula: C22H23F6N7O4

Molecular Weight: 563.46

Names and Identifiers

Canonical SMILES:  C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F

Standard InChI:  InChI=1S/C22H23F6N7O4/c1-11(31-14-8-30-33-20(38)17(14)22(26,27)28)10-39-5-2-16(36)34-3-4-35-15(9-34)19(37)32-13-6-12(21(23,24)25)7-29-18(13)35/h6-8,11,15H,2-5,9-10H2,1H3,(H,32,37)(H2,31,33,38)/t11-,15?/m0/s1

Standard InChI Key:  BAYLVRHCVANSLN-VPHXOMNUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5209116

   ---

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: 563.46

Molecular Weight (Monoisotopic): 563.1716

AlogP: 2.08

#Rotatable Bonds: 7

Polar Surface Area: 132.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.07

CX Basic pKa: 4.43

CX LogP: 0.62

CX LogD: 0.62

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.34

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