ID: ALA4746132

Max Phase: Preclinical

Molecular Formula: C36H48O13

Molecular Weight: 688.77

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(COCCCCC1=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/C36H48O13/c1-44-23(17-45-14-3-2-5-19-8-9-22-11-10-20-6-4-7-21-12-13-24(19)28(22)27(20)21)18-46-35-33(43)31(41)34(26(16-38)48-35)49-36-32(42)30(40)29(39)25(15-37)47-36/h4,6-13,23,25-43H,2-3,5,14-18H2,1H3/t23?,25-,26-,27?,28?,29+,30+,31-,32-,33-,34-,35-,36+/m1/s1

Standard InChI Key:  YAHLRCJLZCCDCT-YAQVSTSMSA-N

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

Properties

Molecular Weight: 688.77

Molecular Weight (Monoisotopic): 688.3095

AlogP: -0.14

#Rotatable Bonds: 15

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: 0.90

CX LogD: 0.90

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: 1.57

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