5-(((S)-1-(3-oxo-3-((S)-3-(trifluoromethyl)-6a,7,9,10-tetrahydropyrazino[1,2-d]pyrido[3,2-b][1,4]oxazin-8(6H)-yl)propoxy)propan-2-yl)oxy)-4-(trifluoromethyl)pyridazin-3(2H)-one

ID: ALA5183278

PubChem CID: 168280158

Max Phase: Preclinical

Molecular Formula: C22H23F6N5O5

Molecular Weight: 551.44

Names and Identifiers

Canonical SMILES:  C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F

Standard InChI:  InChI=1S/C22H23F6N5O5/c1-12(38-16-8-30-31-20(35)18(16)22(26,27)28)10-36-5-2-17(34)32-3-4-33-14(9-32)11-37-15-6-13(21(23,24)25)7-29-19(15)33/h6-8,12,14H,2-5,9-11H2,1H3,(H,31,35)/t12-,14-/m0/s1

Standard InChI Key:  XIRFUJAKIMLEFY-JSGCOSHPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5183278

   ---

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: 551.44

Molecular Weight (Monoisotopic): 551.1603

AlogP: 2.49

#Rotatable Bonds: 7

Polar Surface Area: 109.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.99

CX Basic pKa: 4.87

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 38

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