SID89855431

ID: ALA1710057

Chembl Id: CHEMBL1710057

Cas Number: 7253-04-5

PubChem CID: 247668

Max Phase: Preclinical

Molecular Formula: C10H6Cl2N2O6S

Molecular Weight: 353.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1

Standard InChI:  InChI=1S/C10H6Cl2N2O6S/c11-4-2-8(21(18,19)20)5(12)1-7(4)14-9(15)3-6(13-14)10(16)17/h1-2H,3H2,(H,16,17)(H,18,19,20)

Standard InChI Key:  YVFMPXVMGPZCRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1710057

   1-(2,5-Dichloro-4-sulfophenyl)-5-oxo-4,5-dihydro-1h-pyrazole-3-carboxylic acid

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: 353.14

Molecular Weight (Monoisotopic): 351.9324

AlogP: 1.42

#Rotatable Bonds: 3

Polar Surface Area: 124.34

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -3.03

CX Basic pKa: ┄

CX LogP: 1.88

CX LogD: -4.03

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

Source

Source(2):

• PubChem BioAssays
• CO-ADD antimicrobial screening data