US9120808, Example 59

ID: ALA4114687

Chembl Id: CHEMBL4114687

PubChem CID: 70663046

Max Phase: Preclinical

Molecular Formula: C18H18INO5

Molecular Weight: 455.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCc1ccccc1)C1/C(=C2\COC(CI)C2)O[C@@H]2CC(=O)N12

Standard InChI:  InChI=1S/C18H18INO5/c19-8-13-6-12(10-23-13)17-16(20-14(21)7-15(20)25-17)18(22)24-9-11-4-2-1-3-5-11/h1-5,13,15-16H,6-10H2/b17-12+/t13?,15-,16?/m1/s1

Standard InChI Key:  GWGNBTHOPHGFDX-WXRZDVGUSA-N

Alternative Forms

1. Parent:

   

   ALA4114687

   US9120808, Example 59

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: 455.25

Molecular Weight (Monoisotopic): 455.0230

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.30

Np Likeness Score: 0.67

References

1.  (2015)  Substituted clavulanic acid, 

Source

Source(1):

• BindingDB Database