3-[[(4-Chlorophenyl)methyl-[2-(hydroxyamino)-2-oxo-ethyl]-amino]methyl]benzoic Acid

ID: ALA4206683

Chembl Id: CHEMBL4206683

PubChem CID: 132022716

Max Phase: Preclinical

Molecular Formula: C17H17ClN2O4

Molecular Weight: 348.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN(Cc1ccc(Cl)cc1)Cc1cccc(C(=O)O)c1)NO

Standard InChI:  InChI=1S/C17H17ClN2O4/c18-15-6-4-12(5-7-15)9-20(11-16(21)19-24)10-13-2-1-3-14(8-13)17(22)23/h1-8,24H,9-11H2,(H,19,21)(H,22,23)

Standard InChI Key:  OZZSCXIAQMPWEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206683

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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: 348.79

Molecular Weight (Monoisotopic): 348.0877

AlogP: 2.55

#Rotatable Bonds: 7

Polar Surface Area: 89.87

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.65

CX Basic pKa: 6.25

CX LogP: 0.42

CX LogD: -0.55

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.20

References

1. Ramsbeck D, Hamann A, Richter G, Schlenzig D, Geissler S, Nykiel V, Cynis H, Schilling S, Buchholz M..  (2018)  Structure-Guided Design, Synthesis, and Characterization of Next-Generation Meprin β Inhibitors.,  61  (10): [PMID:29694039] [10.1021/acs.jmedchem.8b00330]

Source

Source(1):

• Scientific Literature