US9120808, Example 39

ID: ALA4115684

Chembl Id: CHEMBL4115684

PubChem CID: 68206081

Max Phase: Preclinical

Molecular Formula: C24H23NO5

Molecular Weight: 405.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCc1ccccc1)C1/C(=C(\CO)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12

Standard InChI:  InChI=1S/C24H23NO5/c26-15-19(13-7-12-17-8-3-1-4-9-17)23-22(25-20(27)14-21(25)30-23)24(28)29-16-18-10-5-2-6-11-18/h1-12,21-22,26H,13-16H2/b12-7+,23-19+/t21-,22?/m1/s1

Standard InChI Key:  FAKBCYAIPVOYTK-MHIZXGSHSA-N

Alternative Forms

1. Parent:

   

   ALA4115684

   benzyl (3E,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

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: 405.45

Molecular Weight (Monoisotopic): 405.1576

AlogP: 3.04

#Rotatable Bonds: 7

Polar Surface Area: 76.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: 0.62

References

1.  (2015)  Substituted clavulanic acid, 

Source

Source(1):

• BindingDB Database