3-[[[2-(Hydroxyamino)-2-oxo-ethyl]-[(4-biphenyl)methyl]amino]-methyl]benzoic Acid

ID: ALA4213564

Chembl Id: CHEMBL4213564

PubChem CID: 132053086

Max Phase: Preclinical

Molecular Formula: C23H22N2O4

Molecular Weight: 390.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN(Cc1ccc(-c2ccccc2)cc1)Cc1cccc(C(=O)O)c1)NO

Standard InChI:  InChI=1S/C23H22N2O4/c26-22(24-29)16-25(15-18-5-4-8-21(13-18)23(27)28)14-17-9-11-20(12-10-17)19-6-2-1-3-7-19/h1-13,29H,14-16H2,(H,24,26)(H,27,28)

Standard InChI Key:  JPFWPOAASKFDDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213564

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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: 390.44

Molecular Weight (Monoisotopic): 390.1580

AlogP: 3.56

#Rotatable Bonds: 8

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: 3.64

CX Basic pKa: 6.37

CX LogP: 1.39

CX LogD: 0.50

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.86

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