[1-({4-[5-(Methoxymethyl)thiophen-2-yl]phenyl}sulfonamide}-2-methylpropyl]phosphonic acid

ID: ALA3754314

Chembl Id: CHEMBL3754314

PubChem CID: 127029510

Max Phase: Preclinical

Molecular Formula: C16H22NO6PS2

Molecular Weight: 419.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1

Standard InChI:  InChI=1S/C16H22NO6PS2/c1-11(2)16(24(18,19)20)17-26(21,22)14-7-4-12(5-8-14)15-9-6-13(25-15)10-23-3/h4-9,11,16-17H,10H2,1-3H3,(H2,18,19,20)

Standard InChI Key:  UTQYLTHEKZONGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3754314

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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: 419.46

Molecular Weight (Monoisotopic): 419.0626

AlogP: 3.00

#Rotatable Bonds: 8

Polar Surface Area: 112.93

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.48

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.90

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