2-(5H-[1,2,5]Oxadiazolo[3',4':5,6]pyrazino[2,3-b]indol-5-yl)-N-(4-amino-1,2,5-oxadiazol-3-yl)acetamide

ID: ALA3589019

Chembl Id: CHEMBL3589019

PubChem CID: 122180635

Max Phase: Preclinical

Molecular Formula: C14H9N9O3

Molecular Weight: 351.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nonc1NC(=O)Cn1c2ccccc2c2nc3nonc3nc21

Standard InChI:  InChI=1S/C14H9N9O3/c15-10-11(20-25-19-10)16-8(24)5-23-7-4-2-1-3-6(7)9-14(23)18-13-12(17-9)21-26-22-13/h1-4H,5H2,(H2,15,19)(H,16,20,24)

Standard InChI Key:  GDVHPNKSEYEMPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3589019

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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: 351.29

Molecular Weight (Monoisotopic): 351.0828

AlogP: 0.72

#Rotatable Bonds: 3

Polar Surface Area: 163.67

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.68

CX Basic pKa: ┄

CX LogP: 0.49

CX LogD: 0.32

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -1.61

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]

Source

Source(1):

• Scientific Literature