ID: ALA388539

Max Phase: Preclinical

Molecular Formula: C45H86O10

Molecular Weight: 787.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38?,39-,42-,43+,44-,45-/m1/s1

Standard InChI Key:  DCLTVZLYPPIIID-BOFZLWKYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 787.17

Molecular Weight (Monoisotopic): 786.6221

AlogP: 9.78

#Rotatable Bonds: 39

Polar Surface Area: 151.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 12.01

CX LogD: 12.01

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.04

Np Likeness Score: 0.82

References

1. Cateni F, Bonivento P, Procida G, Zacchigna M, Gabrielli Favretto L, Scialino G, Banfi E..  (2007)  Chemoenzymatic synthesis and antimicrobial activity evaluation of monoglucosyl diglycerides.,  15  (2): [PMID:17088068] [10.1016/j.bmc.2006.10.045]

2. Cateni F, Bonivento P, Procida G, Zacchigna M, Scialino G, Banfi E..  (2007)  Chemoenzymatic synthesis and in vitro studies on the hydrolysis of antimicrobial monoglycosyl diglycerides by pancreatic lipase.,  17  (7): [PMID:17270436] [10.1016/j.bmcl.2007.01.019]

3. Takakusagi Y, Takakusagi K, Ida N, Takami M, Matsumoto Y, Kusayanagi T, Nakabayashi T, Aoki S, Murata H, Ohta K, Sugawara F, Sakaguchi K.  (2011)  Binding region and interaction properties of sulfoquinovosylacylglycerol (SQAG) with human vascular endothelial growth factor 165 revealed by biosensor-based assays,  2  (12): [10.1039/C1MD00180A]

Source

Source(1):

• Scientific Literature