5-(((2S)-1-(3-oxo-3-(3-(trifluoromethyl)-6,7,7a,8,10,11-hexahydropyrazino[1,2-d]pyrido[3,2-b][1,4]diazepin-9(5H)-yl)propoxy)propan-2-yl)oxy)-4-(trifluoromethyl)pyridazin-3(2H)-one

ID: ALA5204396

PubChem CID: 168293490

Max Phase: Preclinical

Molecular Formula: C23H26F6N6O4

Molecular Weight: 564.49

Names and Identifiers

Canonical SMILES:  C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCCC2C1)Oc1cn[nH]c(=O)c1C(F)(F)F

Standard InChI:  InChI=1S/C23H26F6N6O4/c1-13(39-17-10-32-33-21(37)19(17)23(27,28)29)12-38-7-3-18(36)34-5-6-35-15(11-34)2-4-30-16-8-14(22(24,25)26)9-31-20(16)35/h8-10,13,15,30H,2-7,11-12H2,1H3,(H,33,37)/t13-,15?/m0/s1

Standard InChI Key:  NUGQKUMQTHMSSC-CFMCSPIPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204396

   ---

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: 564.49

Molecular Weight (Monoisotopic): 564.1920

AlogP: 2.91

#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: 5.52

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.26

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