SID26725982

ID: ALA1429479

Chembl Id: CHEMBL1429479

Cas Number: 5810-10-6

PubChem CID: 1909760

Max Phase: Preclinical

Molecular Formula: C16H12N2O4

Molecular Weight: 296.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1

Standard InChI:  InChI=1S/C16H12N2O4/c1-10-2-4-12(5-3-10)18-15(20)13(14(19)17-16(18)21)8-11-6-7-22-9-11/h2-9H,1H3,(H,17,19,21)/b13-8-

Standard InChI Key:  SBMGYJWFXRUVER-JYRVWZFOSA-N

Alternative Forms

1. Parent:

   

   ALA1429479

   (5Z)-5-(furan-3-ylmethylidene)-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

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: 296.28

Molecular Weight (Monoisotopic): 296.0797

AlogP: 2.25

#Rotatable Bonds: 2

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.56

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays