5-((1-(3-oxo-3-(3-(trifluoromethyl)-5a,6,8,9-tetrahydropyrido[3',2':4,5]imidazo[1,2-a]pyrazin-7(5H)-yl)propoxy)propan-2-yl)oxy)-4-(trifluoromethyl)pyridazin-3(2H)-one

ID: ALA5190796

PubChem CID: 168283638

Max Phase: Preclinical

Molecular Formula: C21H22F6N6O4

Molecular Weight: 536.43

Names and Identifiers

Canonical SMILES:  CC(COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC2C1)Oc1cn[nH]c(=O)c1C(F)(F)F

Standard InChI:  InChI=1S/C21H22F6N6O4/c1-11(37-14-8-29-31-19(35)17(14)21(25,26)27)10-36-5-2-16(34)32-3-4-33-15(9-32)30-13-6-12(20(22,23)24)7-28-18(13)33/h6-8,11,15,30H,2-5,9-10H2,1H3,(H,31,35)

Standard InChI Key:  ZPVDTDPKQSCYAJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5190796

   ---

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: 536.43

Molecular Weight (Monoisotopic): 536.1607

AlogP: 2.48

#Rotatable Bonds: 7

Polar Surface Area: 112.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.99

CX Basic pKa: 4.78

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.24

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