[1-({N-Benzyl-4'-(2-fluoroethoxy)-[1,1'-biphenyl]}-4-sulfonamido)-2-methylpropyl]phosphonic acid

ID: ALA3754302

Chembl Id: CHEMBL3754302

PubChem CID: 127029509

Max Phase: Preclinical

Molecular Formula: C25H29FNO6PS

Molecular Weight: 521.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O

Standard InChI:  InChI=1S/C25H29FNO6PS/c1-19(2)25(34(28,29)30)27(18-20-6-4-3-5-7-20)35(31,32)24-14-10-22(11-15-24)21-8-12-23(13-9-21)33-17-16-26/h3-15,19,25H,16-18H2,1-2H3,(H2,28,29,30)

Standard InChI Key:  UHXPHVQOXYZQPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3754302

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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: 521.55

Molecular Weight (Monoisotopic): 521.1437

AlogP: 5.05

#Rotatable Bonds: 11

Polar Surface Area: 104.14

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.48

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.81

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