(1-{[4-Methoxy-N-(pyridin-3-ylmethyl)phenyl]sulfonamido}-3-methylbutyl)phosphonic acid

ID: ALA3752589

Chembl Id: CHEMBL3752589

PubChem CID: 127036179

Max Phase: Preclinical

Molecular Formula: C18H25N2O6PS

Molecular Weight: 428.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H25N2O6PS/c1-14(2)11-18(27(21,22)23)20(13-15-5-4-10-19-12-15)28(24,25)17-8-6-16(26-3)7-9-17/h4-10,12,14,18H,11,13H2,1-3H3,(H2,21,22,23)

Standard InChI Key:  HGAFAUVSTAEQMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3752589

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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: 428.45

Molecular Weight (Monoisotopic): 428.1171

AlogP: 2.83

#Rotatable Bonds: 9

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: 1.48

CX Basic pKa: 4.81

CX LogP: -0.23

CX LogD: -0.65

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -0.94

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