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: ALA5187860

Chembl Id: CHEMBL5187860

Max Phase: Preclinical

Molecular Formula: C14H7N9O3

Molecular Weight: 349.27

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-QGMBQPNBSA-N

Alternative Forms

1. Parent:

   

   ALA5187860

   ---

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: 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. Peery R, Cui Q, Kyei-Baffour K, Josephraj S, Huang C, Dong Z, Dai M, Zhang JT, Liu JY..  (2022)  A novel survivin dimerization inhibitor without a labile hydrazone linker induces spontaneous apoptosis and synergizes with docetaxel in prostate cancer cells.,  65  [PMID:35504208] [10.1016/j.bmc.2022.116761]

2. 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