N-((3-(N-Hydroxyacetamido)propyl)sulfonyl)benzamide

ID: ALA3401335

Chembl Id: CHEMBL3401335

PubChem CID: 118728405

Max Phase: Preclinical

Molecular Formula: C12H16N2O5S

Molecular Weight: 300.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(O)CCCS(=O)(=O)NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C12H16N2O5S/c1-10(15)14(17)8-5-9-20(18,19)13-12(16)11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-9H2,1H3,(H,13,16)

Standard InChI Key:  MSNVBKCJIDMWBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3401335

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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: 300.34

Molecular Weight (Monoisotopic): 300.0780

AlogP: 0.37

#Rotatable Bonds: 6

Polar Surface Area: 103.78

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.10

CX Basic pKa:

CX LogP: -0.46

CX LogD: -1.44

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.48

References

1. Gadakh B, Pouyez J, Wouters J, Venkatesham A, Cos P, Van Aerschot A..  (2015)  N-acylated sulfonamide congeners of fosmidomycin lack any inhibitory activity against DXR.,  25  (7): [PMID:25726328] [10.1016/j.bmcl.2015.02.006]

Source

Source(1):

• Scientific Literature