(S)-[6-fluoro-1-({4'-methoxy-[1,1'-biphenyl]}-4-sulfonamido)hexyl]phosphonic acid

ID: ALA3752419

Chembl Id: CHEMBL3752419

PubChem CID: 127025166

Max Phase: Preclinical

Molecular Formula: C19H25FNO6PS

Molecular Weight: 445.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CCCCCF)P(=O)(O)O)cc2)cc1

Standard InChI:  InChI=1S/C19H25FNO6PS/c1-27-17-10-6-15(7-11-17)16-8-12-18(13-9-16)29(25,26)21-19(28(22,23)24)5-3-2-4-14-20/h6-13,19,21H,2-5,14H2,1H3,(H2,22,23,24)/t19-/m0/s1

Standard InChI Key:  CZWJAEJHLBICAX-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3752419

   ---

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: 445.45

Molecular Weight (Monoisotopic): 445.1124

AlogP: 3.67

#Rotatable Bonds: 11

Polar Surface Area: 112.93

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.48

CX Basic pKa: ┄

CX LogP: 2.68

CX LogD: 0.28

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -0.52

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