1-O-Hexadecylpyrene-2-O-methyl-rac-glycer-3-yl-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside

ID: ALA4760428

Chembl Id: CHEMBL4760428

PubChem CID: 162657802

Max Phase: Preclinical

Molecular Formula: C48H72O13

Molecular Weight: 857.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(COCCCCCCCCCCCCCCCCC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C48H72O13/c1-56-35(30-58-47-45(55)43(53)46(38(28-50)60-47)61-48-44(54)42(52)41(51)37(27-49)59-48)29-57-26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-31-20-21-34-23-22-32-18-16-19-33-24-25-36(31)40(34)39(32)33/h16,18-25,35,37-55H,2-15,17,26-30H2,1H3/t35?,37-,38-,39?,40?,41+,42+,43-,44-,45-,46-,47-,48+/m1/s1

Standard InChI Key:  BYYPDZHGIKFEFU-MOKXEUNESA-N

Alternative Forms

1. Parent:

   

   ALA4760428

   ---

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: 857.09

Molecular Weight (Monoisotopic): 856.4973

AlogP: 4.54

#Rotatable Bonds: 27

Polar Surface Area: 196.99

Molecular Species: NEUTRAL

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.94

CX Basic pKa: ┄

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: ┄

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: 1.28

References

1. Bauduin A,Papin M,Chantôme A,Couthon H,Deschamps L,Requejo-Isidro J,Vandier C,Jaffrès PA.  (2021)  Development of pyrene-based fluorescent ether lipid as inhibitor of SK3 ion channels.,  209  [PMID:33049604] [10.1016/j.ejmech.2020.112894]

Source

Source(1):

• Scientific Literature