2-oxo-1-phenyl-2-(2-(trifluoromethyl)-1H-benzo[d]imidazol-6-ylamino)ethanesulfonic acid

ID: ALA4797766

Chembl Id: CHEMBL4797766

PubChem CID: 124115153

Max Phase: Preclinical

Molecular Formula: C16H12F3N3O4S

Molecular Weight: 399.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)C(c1ccccc1)S(=O)(=O)O

Standard InChI:  InChI=1S/C16H12F3N3O4S/c17-16(18,19)15-21-11-7-6-10(8-12(11)22-15)20-14(23)13(27(24,25)26)9-4-2-1-3-5-9/h1-8,13H,(H,20,23)(H,21,22)(H,24,25,26)

Standard InChI Key:  LAZXZTGNHQOZMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4797766

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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: 399.35

Molecular Weight (Monoisotopic): 399.0501

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 112.15

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.13

CX Basic pKa: 2.95

CX LogP: 0.34

CX LogD: 0.51

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.17

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