SID49676099

ID: ALA1542492

Chembl Id: CHEMBL1542492

Cas Number: 478017-54-8

PubChem CID: 6393553

Max Phase: Preclinical

Molecular Formula: C16H13N3O4

Molecular Weight: 311.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1)c1ccccc1

Standard InChI:  InChI=1S/C16H13N3O4/c1-11(12-5-3-2-4-6-12)18-16(20)13(10-17)9-14-7-8-15(23-14)19(21)22/h2-9,11H,1H3,(H,18,20)/b13-9+

Standard InChI Key:  YKAPTNHJXOXVNR-UKTHLTGXSA-N

Alternative Forms

1. Parent:

   

   ALA1542492

   (E)-2-cyano-3-(5-nitrofuran-2-yl)-N-(1-phenylethyl)prop-2-enamide

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: 311.30

Molecular Weight (Monoisotopic): 311.0906

AlogP: 2.97

#Rotatable Bonds: 5

Polar Surface Area: 109.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays