5-(2-(2H-Tetrazol-5-yl)ethyl)-5H-[1,2,5]oxadiazolo[3',4':5,6]-pyrazino[2,3-b]indole

ID: ALA3589160

Chembl Id: CHEMBL3589160

PubChem CID: 122180712

Max Phase: Preclinical

Molecular Formula: C13H9N9O

Molecular Weight: 307.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)c1nc3nonc3nc1n2CCc1nn[nH]n1

Standard InChI:  InChI=1S/C13H9N9O/c1-2-4-8-7(3-1)10-13(15-12-11(14-10)18-23-19-12)22(8)6-5-9-16-20-21-17-9/h1-4H,5-6H2,(H,16,17,20,21)

Standard InChI Key:  GQIVONMEFNDYFD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3589160

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 307.28

Molecular Weight (Monoisotopic): 307.0930

AlogP: 0.88

#Rotatable Bonds: 3

Polar Surface Area: 124.09

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.83

CX Basic pKa: ┄

CX LogP: 2.00

CX LogD: 0.73

Aromatic Rings: 5

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -1.68

References

1. Catrow JL, Zhang Y, Zhang M, Ji H..  (2015)  Discovery of Selective Small-Molecule Inhibitors for the β-Catenin/T-Cell Factor Protein-Protein Interaction through the Optimization of the Acyl Hydrazone Moiety.,  58  (11): [PMID:25985283] [10.1021/acs.jmedchem.5b00223]

2. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J..  (2021)  Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer.,  64  (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799]

3. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature