Benzoic acid 5-hydroxy-3-methoxymethyl-5-(1-methoxy-8-methyl-2-oxa-tricyclo[5.3.1.0*3,8*]undec-3-yl)-pentyl ester

ID: ALA296366

Chembl Id: CHEMBL296366

PubChem CID: 44298045

Max Phase: Preclinical

Molecular Formula: C26H38O6

Molecular Weight: 446.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@H](CCOC(=O)c1ccccc1)C[C@@H](O)[C@@]12CCCC3C[C@@](OC)(CCC31C)O2

Standard InChI:  InChI=1S/C26H38O6/c1-24-13-14-25(30-3)17-21(24)10-7-12-26(24,32-25)22(27)16-19(18-29-2)11-15-31-23(28)20-8-5-4-6-9-20/h4-6,8-9,19,21-22,27H,7,10-18H2,1-3H3/t19-,21?,22-,24?,25-,26+/m1/s1

Standard InChI Key:  AIYMXAOXYMWXLG-RGIAKLMDSA-N

Alternative Forms

1. Parent:

   

   ALA296366

   [(3R,5R)-5-hydroxy-3-(methoxymethyl)-5-[(1R,3R)-1-methoxy-8-methyl-2-oxatricyclo[5.3.1.03,8]undecan-3-yl]pentyl] benzoate

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: 446.58

Molecular Weight (Monoisotopic): 446.2668

AlogP: 4.35

#Rotatable Bonds: 10

Polar Surface Area: 74.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: 1.20

References

1. Schow S, Rossignol D, Lund A, Schnee M.  (1997)  Batrachotoxin binding site antagonists,  7  (2): [10.1016/S0960-894X(96)00596-3]

Source

Source(1):

• Scientific Literature