US9120808, Example 46::US9120808, Example 47

ID: ALA4111477

Chembl Id: CHEMBL4111477

PubChem CID: 70663093

Max Phase: Preclinical

Molecular Formula: C18H17NO6

Molecular Weight: 343.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1

Standard InChI:  InChI=1S/C18H17NO6/c1-10-7-12(17(21)24-10)16-15(19-13(20)8-14(19)25-16)18(22)23-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9H2,1H3/b16-12+/t10?,14-,15?/m1/s1

Standard InChI Key:  DVLLKFBRONEGAN-HBEDQSHMSA-N

Alternative Forms

1. Parent:

   

   ALA4111477

   US9120808, Example 46

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: 343.34

Molecular Weight (Monoisotopic): 343.1056

AlogP: 1.28

#Rotatable Bonds: 3

Polar Surface Area: 82.14

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: 0.86

References

1.  (2015)  Substituted clavulanic acid, 

Source

Source(1):

• BindingDB Database