6-(3-(4-(benzhydryloxy)piperidin-1-yl)propoxy)-[1,2,4]triazolo[4,3-b]pyridazine

ID: ALA5199759

PubChem CID: 15524155

Max Phase: Preclinical

Molecular Formula: C26H29N5O2

Molecular Weight: 443.55

Names and Identifiers

Canonical SMILES:  c1ccc(C(OC2CCN(CCCOc3ccc4nncn4n3)CC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2

Standard InChI Key:  DUSWWKGTWIFTNE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5199759

   6-[3-(4-Benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine

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: 443.55

Molecular Weight (Monoisotopic): 443.2321

AlogP: 4.16

#Rotatable Bonds: 9

Polar Surface Area: 64.78

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.61

CX LogP: 3.68

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.49

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

Source

Source(1):

• Scientific Literature