(S)-Propargyl (4-Sulfamoylphenyl) Phenylphosphonate

ID: ALA4519039

Chembl Id: CHEMBL4519039

PubChem CID: 155541807

Max Phase: Preclinical

Molecular Formula: C15H14NO5PS

Molecular Weight: 351.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCO[P@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C15H14NO5PS/c1-2-12-20-22(17,14-6-4-3-5-7-14)21-13-8-10-15(11-9-13)23(16,18)19/h1,3-11H,12H2,(H2,16,18,19)/t22-/m0/s1

Standard InChI Key:  QPPDZAQVRNMGGM-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4519039

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 351.32

Molecular Weight (Monoisotopic): 351.0330

AlogP: 1.88

#Rotatable Bonds: 6

Polar Surface Area: 95.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.26

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.82

References

1. Nocentini A, Alterio V, Bua S, Micheli L, Esposito D, Buonanno M, Bartolucci G, Osman SM, ALOthman ZA, Cirilli R, Pierini M, Monti SM, Di Cesare Mannelli L, Gratteri P, Ghelardini C, De Simone G, Supuran CT..  (2020)  Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy.,  63  (10): [PMID:32364386] [10.1021/acs.jmedchem.9b02135]

Source

Source(1):

• Scientific Literature