4-(furan-2-ylmethylamino)piperazine-3,6-dione

ID: ALA4753950

Chembl Id: CHEMBL4753950

Cas Number: 1008951-10-7

PubChem CID: 2943205

Max Phase: Preclinical

Molecular Formula: C9H11N3O3

Molecular Weight: 209.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CC(NCc2ccco2)C(=O)NN1

Standard InChI:  InChI=1S/C9H11N3O3/c13-8-4-7(9(14)12-11-8)10-5-6-2-1-3-15-6/h1-3,7,10H,4-5H2,(H,11,13)(H,12,14)

Standard InChI Key:  MDESMYPAACPJGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4753950

   4-((Furan-2-ylmethyl)amino)tetrahydropyridazine-3,6-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 209.21

Molecular Weight (Monoisotopic): 209.0800

AlogP: -0.71

#Rotatable Bonds: 3

Polar Surface Area: 83.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.23

CX Basic pKa: 6.42

CX LogP: -1.18

CX LogD: -1.22

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.61

Np Likeness Score: -0.72

References

1. Sabnis RW.  (2021)  Novel Small Molecule RNA m6A Demethylase AlkBH5 Inhibitors for Treating Cancer.,  12  (6.0): [PMID:34141055] [10.1021/acsmedchemlett.1c00102]

2. Perry GS, Das M, Woon ECY..  (2021)  Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets.,  64  (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694]

Source

Source(1):

• Scientific Literature