(Z)-4-Amino-N'-(9H-indeno[1,2-b][1,2,5]oxadiazolo[3,4-e]-pyrazin-9-ylidene)-1,2,5-oxadiazole-3-carbohydrazide

ID: ALA3589012

Chembl Id: CHEMBL3589012

Max Phase: Preclinical

Molecular Formula: C14H7N9O3

Molecular Weight: 349.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21

Standard InChI:  InChI=1S/C14H7N9O3/c15-11-10(20-25-21-11)14(24)19-18-8-6-4-2-1-3-5(6)7-9(8)17-13-12(16-7)22-26-23-13/h1-4H,(H2,15,21)(H,19,24)/b18-8-

Standard InChI Key:  KLSWJENGNAPRTN-LSCVHKIXSA-N

Alternative Forms

1. Parent:

   

   ALA3589012

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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: 349.27

Molecular Weight (Monoisotopic): 349.0672

AlogP: 0.14

#Rotatable Bonds: 2

Polar Surface Area: 171.10

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.05

CX Basic pKa: ┄

CX LogP: 1.11

CX LogD: 1.10

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -1.29

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