(1-{[4-Methoxy-N-(pyridin-3-ylmethyl)phenyl]sulfonamide}-2-methylpropyl)phosphonic acid

ID: ALA3753796

Chembl Id: CHEMBL3753796

PubChem CID: 127036061

Max Phase: Preclinical

Molecular Formula: C17H23N2O6PS

Molecular Weight: 414.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(C)C)P(=O)(O)O)cc1

Standard InChI:  InChI=1S/C17H23N2O6PS/c1-13(2)17(26(20,21)22)19(12-14-5-4-10-18-11-14)27(23,24)16-8-6-15(25-3)7-9-16/h4-11,13,17H,12H2,1-3H3,(H2,20,21,22)

Standard InChI Key:  SQRCOVLYHLVMCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3753796

   ---

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: 414.42

Molecular Weight (Monoisotopic): 414.1014

AlogP: 2.44

#Rotatable Bonds: 8

Polar Surface Area: 117.03

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.47

CX Basic pKa: 4.81

CX LogP: -0.48

CX LogD: -0.90

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.01

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