5-(((S)-1-(3-((R)-3-chloro-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: ALA5173659

PubChem CID: 168276841

Max Phase: Preclinical

Molecular Formula: C22H25ClF3N5O5

Molecular Weight: 531.92

Names and Identifiers

Canonical SMILES:  C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3OCC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F

Standard InChI:  InChI=1S/C22H25ClF3N5O5/c1-13(36-17-10-28-29-21(33)19(17)22(24,25)26)12-34-6-3-18(32)30-4-5-31-15(11-30)2-7-35-16-8-14(23)9-27-20(16)31/h8-10,13,15H,2-7,11-12H2,1H3,(H,29,33)/t13-,15+/m0/s1

Standard InChI Key:  LPMLTTKUOMGTOC-DZGCQCFKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5173659

   ---

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: 531.92

Molecular Weight (Monoisotopic): 531.1496

AlogP: 2.51

#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: 4.06

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: -1.42

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