US9120808, Example 41::US9120808, Example 42

ID: ALA4114803

Chembl Id: CHEMBL4114803

PubChem CID: 137662340

Max Phase: Preclinical

Molecular Formula: C18H16INO6

Molecular Weight: 469.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OC(CI)C/C1=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C18H16INO6/c19-8-11-6-12(17(22)25-11)16-15(20-13(21)7-14(20)26-16)18(23)24-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12-/t11?,14-,15?/m1/s1

Standard InChI Key:  ROBNSNBYRBBNOO-RZFORLEUSA-N

Alternative Forms

1. Parent:

   

   ALA4114803

   ---

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: 469.23

Molecular Weight (Monoisotopic): 469.0022

AlogP: 1.69

#Rotatable Bonds: 4

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: 2.15

CX LogD: 2.15

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.22

Np Likeness Score: 0.83

References

1.  (2015)  Substituted clavulanic acid, 

Source

Source(1):

• BindingDB Database