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

ID: ALA3401336

Chembl Id: CHEMBL3401336

PubChem CID: 118728406

Max Phase: Preclinical

Molecular Formula: C14H20N2O5S

Molecular Weight: 328.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(O)CCCS(=O)(=O)NC(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C14H20N2O5S/c1-12(17)16(19)10-5-11-22(20,21)15-14(18)9-8-13-6-3-2-4-7-13/h2-4,6-7,19H,5,8-11H2,1H3,(H,15,18)

Standard InChI Key:  USEJFJUHIKSZSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3401336

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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: 328.39

Molecular Weight (Monoisotopic): 328.1093

AlogP: 0.69

#Rotatable Bonds: 8

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: 4.05

CX Basic pKa:

CX LogP: -0.04

CX LogD: -1.02

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -0.35

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