(1R,3R,4R,5S,9R,13R)-3-[4-(6-Benzyloxynaphthalen-1-yl)butyl]-9-hydroxymethyl-4,16,16-trimethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1(1,5)]octadecane-7,11-dione

ID: ALA4755092

Chembl Id: CHEMBL4755092

PubChem CID: 162654745

Max Phase: Preclinical

Molecular Formula: C39H48O8

Molecular Weight: 644.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc2cc(OCc3ccccc3)ccc12

Standard InChI:  InChI=1S/C39H48O8/c1-26-34(15-8-7-12-28-13-9-14-29-20-30(16-17-33(28)29)43-25-27-10-5-4-6-11-27)47-39-23-35(26)45-37(42)22-32(24-40)44-36(41)21-31(46-39)18-19-38(39,2)3/h4-6,9-11,13-14,16-17,20,26,31-32,34-35,40H,7-8,12,15,18-19,21-25H2,1-3H3/t26-,31-,32-,34-,35+,39-/m1/s1

Standard InChI Key:  NYJMTSCGSQKTJV-VLGTXWHFSA-N

Alternative Forms

1. Parent:

   

   ALA4755092

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 644.81

Molecular Weight (Monoisotopic): 644.3349

AlogP: 7.07

#Rotatable Bonds: 9

Polar Surface Area: 100.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.87

CX LogD: 7.87

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: 1.10

References

1. Kobayashi T,Yanagita RC,Irie K.  (2020)  Synthesis and biological activities of simplified aplysiatoxin analogs focused on the CH/π interaction.,  30  (24): [PMID:33130291] [10.1016/j.bmcl.2020.127657]

Source

Source(1):

• Scientific Literature