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

ID: ALA5181016

PubChem CID: 168275634

Max Phase: Preclinical

Molecular Formula: C24H25F6N7O4

Molecular Weight: 589.50

Names and Identifiers

Canonical SMILES:  C=CN1C(=O)[C@@H]2CN(C(=O)CCOC[C@H](C)Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21

Standard InChI:  InChI=1S/C24H25F6N7O4/c1-3-36-16-8-14(23(25,26)27)9-31-20(16)37-6-5-35(11-17(37)22(36)40)18(38)4-7-41-12-13(2)33-15-10-32-34-21(39)19(15)24(28,29)30/h3,8-10,13,17H,1,4-7,11-12H2,2H3,(H2,33,34,39)/t13-,17-/m0/s1

Standard InChI Key:  MICSEBMQDDZSJK-GUYCJALGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5181016

   ---

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: 589.50

Molecular Weight (Monoisotopic): 589.1872

AlogP: 2.62

#Rotatable Bonds: 8

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: 4.30

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: -1.31

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