SID57261528

ID: ALA1521296

Chembl Id: CHEMBL1521296

PubChem CID: 7459101

Max Phase: Preclinical

Molecular Formula: C15H14N2O5S

Molecular Weight: 334.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCCc1ccccc1

Standard InChI:  InChI=1S/C15H14N2O5S/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18)

Standard InChI Key:  CDIZCPPXVIAKBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1521296

   [2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-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: 334.35

Molecular Weight (Monoisotopic): 334.0623

AlogP: 2.17

#Rotatable Bonds: 7

Polar Surface Area: 98.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.91

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.48

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays