SID26662228

ID: ALA3199525

Chembl Id: CHEMBL3199525

PubChem CID: 1237739

Max Phase: Preclinical

Molecular Formula: C23H22N6O5

Molecular Weight: 462.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(N2C(=O)NC(=O)/C(=N\Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1

Standard InChI:  InChI=1S/C23H22N6O5/c1-4-34-17-12-10-15(11-13-17)28-21(31)19(20(30)24-23(28)33)26-25-18-14(2)27(3)29(22(18)32)16-8-6-5-7-9-16/h5-13,25H,4H2,1-3H3,(H,24,30,33)/b26-19+

Standard InChI Key:  QGOROCNAPGLUCE-LGUFXXKBSA-N

Alternative Forms

1. Parent:

   

   ALA3199525

   5-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-hydrazono]-1-(4-ethoxy-phenyl)-pyrimidin e-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: 462.47

Molecular Weight (Monoisotopic): 462.1652

AlogP: 1.93

#Rotatable Bonds: 6

Polar Surface Area: 127.03

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.19

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays