{1-[(N-Benzyl-4-methoxyphenyl)sulfonamide]-3-methylbutyl}phosphonic acid

ID: ALA3754029

Chembl Id: CHEMBL3754029

PubChem CID: 127036060

Max Phase: Preclinical

Molecular Formula: C19H26NO6PS

Molecular Weight: 427.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)P(=O)(O)O)cc1

Standard InChI:  InChI=1S/C19H26NO6PS/c1-15(2)13-19(27(21,22)23)20(14-16-7-5-4-6-8-16)28(24,25)18-11-9-17(26-3)10-12-18/h4-12,15,19H,13-14H2,1-3H3,(H2,21,22,23)

Standard InChI Key:  FCPKYFRIWUQEDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3754029

   ---

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: 427.46

Molecular Weight (Monoisotopic): 427.1218

AlogP: 3.44

#Rotatable Bonds: 9

Polar Surface Area: 104.14

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.48

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 0.58

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -0.71

References

1. Beutel B, Daniliuc CG, Riemann B, Schäfers M, Haufe G..  (2016)  Fluorinated matrix metalloproteinases inhibitors--Phosphonate based potential probes for positron emission tomography.,  24  (4): [PMID:26810711] [10.1016/j.bmc.2016.01.017]

Source

Source(1):

• Scientific Literature