SID17411606

ID: ALA3213802

PubChem CID: 1051573

Max Phase: Preclinical

Molecular Formula: C24H24N6O4S

Molecular Weight: 492.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2O)cc1

Standard InChI:  InChI=1S/C24H24N6O4S/c1-15-5-8-19(13-16(15)2)30-24(31)21(17(3)28-30)14-27-18-6-9-20(10-7-18)35(32,33)29-22-23(34-4)26-12-11-25-22/h5-14,31H,1-4H3,(H,25,29)/b27-14+

Standard InChI Key:  NPMQQPZLEBASQD-MZJWZYIUSA-N

Molfile:  

     RDKit          2D

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    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3213802

   4-({[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)-N-(3-methoxy-2-pyrazinyl)benzenesulfonamide

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: 492.56

Molecular Weight (Monoisotopic): 492.1580

AlogP: 3.85

#Rotatable Bonds: 7

Polar Surface Area: 131.59

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.07

CX Basic pKa: 2.27

CX LogP: 3.96

CX LogD: 1.57

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays