SID24822711

ID: ALA1323245

Chembl Id: CHEMBL1323245

PubChem CID: 5884223

Max Phase: Preclinical

Molecular Formula: C19H13N3O5

Molecular Weight: 363.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1

Standard InChI:  InChI=1S/C19H13N3O5/c1-10-3-5-13(16(7-10)22(25)26)17-6-4-12(27-17)8-14-11(2)15(9-20)19(24)21-18(14)23/h3-8H,1-2H3,(H,21,23,24)/b14-8-

Standard InChI Key:  NNYFCPFQGDTGSR-ZSOIEALJSA-N

Alternative Forms

1. Parent:

   

   ALA1323245

   (5Z)-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

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: 363.33

Molecular Weight (Monoisotopic): 363.0855

AlogP: 3.04

#Rotatable Bonds: 3

Polar Surface Area: 126.24

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.86

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -1.35

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays