N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide

ID: ALA251369

Chembl Id: CHEMBL251369

PubChem CID: 2996093

Max Phase: Preclinical

Molecular Formula: C15H15N3O5

Molecular Weight: 317.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])o1

Standard InChI:  InChI=1S/C15H15N3O5/c19-15(13-5-6-14(23-13)18(20)21)16-11-3-1-2-4-12(11)17-7-9-22-10-8-17/h1-6H,7-10H2,(H,16,19)

Standard InChI Key:  BIQWNNXDPVEAPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA251369

   N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide

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: 317.30

Molecular Weight (Monoisotopic): 317.1012

AlogP: 2.28

#Rotatable Bonds: 4

Polar Surface Area: 97.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.65

CX Basic pKa: 0.08

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -2.23

References

1. Patch RJ, Brandt BM, Asgari D, Baindur N, Chadha NK, Georgiadis T, Cheung WS, Petrounia IP, Donatelli RR, Chaikin MA, Player MR..  (2007)  Potent 2'-aminoanilide inhibitors of cFMS as potential anti-inflammatory agents.,  17  (22): [PMID:17904845] [10.1016/j.bmcl.2007.09.057]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays