(S)-Hydroxy-(4-iodo-phenyl)-phenyl-acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester

ID: ALA297683

Chembl Id: CHEMBL297683

PubChem CID: 44292834

Max Phase: Preclinical

Molecular Formula: C21H22INO3

Molecular Weight: 463.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(I)cc1

Standard InChI:  InChI=1S/C21H22INO3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14H2/t19?,21-/m0/s1

Standard InChI Key:  MHBGDNWDRYOZPX-QWAKEFERSA-N

Alternative Forms

1. Parent:

   

   ALA297683

   (S)-Hydroxy-(4-iodo-phenyl)-phenyl-acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester

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: 463.31

Molecular Weight (Monoisotopic): 463.0644

AlogP: 3.16

#Rotatable Bonds: 4

Polar Surface Area: 49.77

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.03

CX Basic pKa: 8.76

CX LogP: 4.01

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -0.20

References

1. Kiesewetter DO, Silverton JV, Eckelman WC..  (1995)  Syntheses and biological properties of chiral fluoroalkyl quinuclidinyl benzilates.,  38  (10): [PMID:7752195] [10.1021/jm00010a016]

Source

Source(1):

• Scientific Literature