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

ID: ALA4791313

Chembl Id: CHEMBL4791313

PubChem CID: 162670956

Max Phase: Preclinical

Molecular Formula: C43H60O13

Molecular Weight: 784.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(COCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34)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/C43H60O13/c1-51-30(25-53-42-40(50)38(48)41(33(23-45)55-42)56-43-39(49)37(47)36(46)32(22-44)54-43)24-52-21-10-8-6-4-2-3-5-7-9-12-26-15-16-29-18-17-27-13-11-14-28-19-20-31(26)35(29)34(27)28/h11,13-20,30,32-33,36-50H,2-10,12,21-25H2,1H3/t30?,32-,33-,36+,37+,38-,39-,40-,41-,42-,43+/m1/s1

Standard InChI Key:  ZZPGGRPSJJRUCR-SENORJDNSA-N

Alternative Forms

1. Parent:

   

   ALA4791313

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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: 784.94

Molecular Weight (Monoisotopic): 784.4034

AlogP: 3.31

#Rotatable Bonds: 22

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: 4.23

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: 1.02

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