Ohmline

ID: ALA4748855

Chembl Id: CHEMBL4748855

PubChem CID: 162650193

Max Phase: Preclinical

Molecular Formula: C32H62O13

Molecular Weight: 654.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCOCC(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)OC

Standard InChI:  InChI=1S/C32H62O13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-41-20-22(40-2)21-42-31-29(39)27(37)30(24(19-34)44-31)45-32-28(38)26(36)25(35)23(18-33)43-32/h22-39H,3-21H2,1-2H3/t22?,23-,24-,25+,26+,27-,28-,29-,30-,31-,32+/m1/s1

Standard InChI Key:  KFOXCDWOUVXUOL-FBXVAIGNSA-N

Alternative Forms

1. Parent:

   

   ALA4748855

   ---

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: 654.84

Molecular Weight (Monoisotopic): 654.4190

AlogP: 1.14

#Rotatable Bonds: 25

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: 2.56

CX LogD: 2.56

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.07

Np Likeness Score: 1.26

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