{1-[(N-Benzyl-4-methoxyphenyl)sulfonamide]-2-methylpropyl}phosphonic acid

ID: ALA3753558

Chembl Id: CHEMBL3753558

PubChem CID: 127025167

Max Phase: Preclinical

Molecular Formula: C18H24NO6PS

Molecular Weight: 413.43

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H24NO6PS/c1-14(2)18(26(20,21)22)19(13-15-7-5-4-6-8-15)27(23,24)17-11-9-16(25-3)10-12-17/h4-12,14,18H,13H2,1-3H3,(H2,20,21,22)

Standard InChI Key:  ASTJJUWBMDTOOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3753558

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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: 413.43

Molecular Weight (Monoisotopic): 413.1062

AlogP: 3.05

#Rotatable Bonds: 8

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: 2.73

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.77

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