2-(4-(benzyloxy)-3-chlorophenylamino)-2-oxo-1-phenylethanesulfonic acid

ID: ALA4786243

Chembl Id: CHEMBL4786243

PubChem CID: 124115155

Max Phase: Preclinical

Molecular Formula: C21H18ClNO5S

Molecular Weight: 431.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(c1ccccc1)S(=O)(=O)O

Standard InChI:  InChI=1S/C21H18ClNO5S/c22-18-13-17(11-12-19(18)28-14-15-7-3-1-4-8-15)23-21(24)20(29(25,26)27)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,23,24)(H,25,26,27)

Standard InChI Key:  RMJPWMUVULWQOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786243

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.90

Molecular Weight (Monoisotopic): 431.0594

AlogP: 4.49

#Rotatable Bonds: 7

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.57

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.91

References

1. He R,Wang J,Yu ZH,Zhang RY,Liu S,Wu L,Zhang ZY.  (2016)  Inhibition of Low Molecular Weight Protein Tyrosine Phosphatase by an Induced-Fit Mechanism.,  59  (19.0): [PMID:27676368] [10.1021/acs.jmedchem.6b00993]

Source

Source(1):

• Scientific Literature