SID26671361

ID: ALA2006357

Chembl Id: CHEMBL2006357

Cas Number: 19947-34-3

PubChem CID: 6886004

Max Phase: Preclinical

Molecular Formula: C17H12N4O4

Molecular Weight: 336.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccnc1

Standard InChI:  InChI=1S/C17H12N4O4/c22-17(13-2-1-9-18-10-13)20-19-11-15-7-8-16(25-15)12-3-5-14(6-4-12)21(23)24/h1-11H,(H,20,22)/b19-11+

Standard InChI Key:  OHKQJEGTOCPDIP-YBFXNURJSA-N

Alternative Forms

1. Parent:

   

   ALA2006357

   N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridine-3-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: 336.31

Molecular Weight (Monoisotopic): 336.0859

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 110.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.65

CX Basic pKa: 3.51

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays