(R)-benzyl 5-nitro-1-((R)-5-oxo-2,5-dihydrofuran-2-yl)isoquinoline-2(1H)-carboxylate

ID: ALA4224800

Chembl Id: CHEMBL4224800

PubChem CID: 102482110

Max Phase: Preclinical

Molecular Formula: C21H16N2O6

Molecular Weight: 392.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=C[C@H]([C@H]2c3cccc([N+](=O)[O-])c3C=CN2C(=O)OCc2ccccc2)O1

Standard InChI:  InChI=1S/C21H16N2O6/c24-19-10-9-18(29-19)20-16-7-4-8-17(23(26)27)15(16)11-12-22(20)21(25)28-13-14-5-2-1-3-6-14/h1-12,18,20H,13H2/t18-,20-/m1/s1

Standard InChI Key:  UZAMDCIIAJOMNO-UYAOXDASSA-N

Alternative Forms

1. Parent:

   

   ALA4224800

   benzyl (1R)-5-nitro-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate

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: 392.37

Molecular Weight (Monoisotopic): 392.1008

AlogP: 3.74

#Rotatable Bonds: 4

Polar Surface Area: 98.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.27

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: 0.20

References

1. Sparling BA, DiMauro EF..  (2017)  Progress in the discovery of small molecule modulators of the Cys-loop superfamily receptors.,  27  (15): [PMID:28606760] [10.1016/j.bmcl.2017.04.073]

Source

Source(1):

• Scientific Literature