US9120808, Example 38::US9120808, Example 38a

ID: ALA4115678

Chembl Id: CHEMBL4115678

PubChem CID: 70663109

Max Phase: Preclinical

Molecular Formula: C18H19NO5

Molecular Weight: 329.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC/C(CO)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C18H19NO5/c1-2-6-13(10-20)17-16(19-14(21)9-15(19)24-17)18(22)23-11-12-7-4-3-5-8-12/h2-5,7-8,15-16,20H,1,6,9-11H2/b17-13+/t15-,16?/m1/s1

Standard InChI Key:  ZUIFBYULLQUXTF-MALCNQJZSA-N

Alternative Forms

1. Parent:

   

   ALA4115678

   benzyl (3E,5R)-3-(1-hydroxypent-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: 329.35

Molecular Weight (Monoisotopic): 329.1263

AlogP: 1.51

#Rotatable Bonds: 6

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: 1.18

CX LogD: 1.18

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: 0.64

References

1.  (2015)  Substituted clavulanic acid, 

Source

Source(1):

• BindingDB Database