3-[[(3-Carboxyphenyl)sulfonyl-[2-(hydroxyhydroxy-amino)-2-oxo-ethyl]amino]methyl]-benzoic acid

ID: ALA4105563

Chembl Id: CHEMBL4105563

PubChem CID: 137657000

Max Phase: Preclinical

Molecular Formula: C17H16N2O8S

Molecular Weight: 408.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1cccc(C(=O)O)c1)NO

Standard InChI:  InChI=1S/C17H16N2O8S/c20-15(18-25)10-19(9-11-3-1-4-12(7-11)16(21)22)28(26,27)14-6-2-5-13(8-14)17(23)24/h1-8,25H,9-10H2,(H,18,20)(H,21,22)(H,23,24)

Standard InChI Key:  GIPQLXQKJNGLLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4105563

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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: 408.39

Molecular Weight (Monoisotopic): 408.0627

AlogP: 0.78

#Rotatable Bonds: 8

Polar Surface Area: 161.31

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.56

CX Basic pKa: ┄

CX LogP: 0.73

CX LogD: -5.71

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.36

References

1. Ramsbeck D, Hamann A, Schlenzig D, Schilling S, Buchholz M..  (2017)  First insight into structure-activity relationships of selective meprin β inhibitors.,  27  (11): [PMID:28408220] [10.1016/j.bmcl.2017.04.012]

Source

Source(1):

• Scientific Literature