2-[bis[(4-Chloro-2-fluoro-3-hydroxy-phenyl)methyl]amino]-ethanehydroxamic Acid

ID: ALA4205925

Chembl Id: CHEMBL4205925

PubChem CID: 132019629

Max Phase: Preclinical

Molecular Formula: C16H14Cl2F2N2O4

Molecular Weight: 407.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN(Cc1ccc(Cl)c(O)c1F)Cc1ccc(Cl)c(O)c1F)NO

Standard InChI:  InChI=1S/C16H14Cl2F2N2O4/c17-10-3-1-8(13(19)15(10)24)5-22(7-12(23)21-26)6-9-2-4-11(18)16(25)14(9)20/h1-4,24-26H,5-7H2,(H,21,23)

Standard InChI Key:  UCDOSQBOXPESIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4205925

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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: 407.20

Molecular Weight (Monoisotopic): 406.0299

AlogP: 3.19

#Rotatable Bonds: 6

Polar Surface Area: 93.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.60

CX Basic pKa: 3.40

CX LogP: 3.19

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.81

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