O-phenoxycarbonyl-N-(R)-[(4-amino-4-carboxy-1-butyl)oxycarbonyl]hydroxylamine

ID: ALA4535968

Chembl Id: CHEMBL4535968

PubChem CID: 155547895

Max Phase: Preclinical

Molecular Formula: C13H16N2O7

Molecular Weight: 312.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@H](CCCOC(=O)NOC(=O)Oc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C13H16N2O7/c14-10(11(16)17)7-4-8-20-12(18)15-22-13(19)21-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,14H2,(H,15,18)(H,16,17)/t10-/m1/s1

Standard InChI Key:  QVFZTXCNMVFOTI-SNVBAGLBSA-N

Alternative Forms

1. Parent:

   

   ALA4535968

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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: 312.28

Molecular Weight (Monoisotopic): 312.0958

AlogP: 1.04

#Rotatable Bonds: 6

Polar Surface Area: 137.18

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.78

CX Basic pKa: 9.53

CX LogP: -0.79

CX LogD: -1.58

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: 0.20

References

1. Malico AA, Dave K, Adediran SA, Pratt RF..  (2019)  Specificity of extended O-aryloxycarbonyl hydroxamates as inhibitors of a class C β-lactamase.,  27  (7): [PMID:30792103] [10.1016/j.bmc.2019.02.023]

Source

Source(1):

• Scientific Literature