US9120808, Example 53

ID: ALA4114696

Chembl Id: CHEMBL4114696

PubChem CID: 70663076

Max Phase: Preclinical

Molecular Formula: C18H19NO6

Molecular Weight: 345.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1/C(=C(/CCCc2ccccc2)C(=O)O)O[C@@H]2CC(=O)N12

Standard InChI:  InChI=1S/C18H19NO6/c1-24-18(23)15-16(25-14-10-13(20)19(14)15)12(17(21)22)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,14-15H,5,8-10H2,1H3,(H,21,22)/b16-12+/t14-,15?/m1/s1

Standard InChI Key:  XSDSQTYLBBGLJR-BSXLFBHHSA-N

Alternative Forms

1. Parent:

   

   ALA4114696

   (2E)-2-[(5R)-2-methoxycarbonyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpentanoic acid

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: 345.35

Molecular Weight (Monoisotopic): 345.1212

AlogP: 1.48

#Rotatable Bonds: 6

Polar Surface Area: 93.14

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.39

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: -1.09

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: 0.81

References

1.  (2015)  Substituted clavulanic acid, 

Source

Source(1):

• BindingDB Database