5-(((S)-1-(3-((R)-3-chloro-4-(trifluoromethyl)-6,7,7a,8,10,11-hexahydro-9H-pyrazino[1,2-d]pyrido[3,2-b][1,4]oxazepin-9-yl)-3-oxopropoxy)propan-2-yl)oxy)-4-(trifluoromethyl)pyridazin-3(2H)-one

ID: ALA5193823

PubChem CID: 168285369

Max Phase: Preclinical

Molecular Formula: C23H24ClF6N5O5

Molecular Weight: 599.92

Names and Identifiers

Canonical SMILES:  C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)c(C(F)(F)F)c3OCC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F

Standard InChI:  InChI=1S/C23H24ClF6N5O5/c1-12(40-15-9-32-33-21(37)18(15)23(28,29)30)11-38-6-3-16(36)34-4-5-35-13(10-34)2-7-39-19-17(22(25,26)27)14(24)8-31-20(19)35/h8-9,12-13H,2-7,10-11H2,1H3,(H,33,37)/t12-,13+/m0/s1

Standard InChI Key:  PGTYNOOBXPDJNC-QWHCGFSZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5193823

   ---

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: 599.92

Molecular Weight (Monoisotopic): 599.1370

AlogP: 3.53

#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: 3.77

CX LogP: 2.19

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -1.20

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