ID: ALA3358628

Max Phase: Preclinical

Molecular Formula: C104H156N12O36

Molecular Weight: 2150.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cc2c(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn1)C2

Standard InChI:  InChI=1S/C104H156N12O36/c1-101(2,3)69-41-61-37-63-43-70(102(4,5)6)45-65(94(63)146-58-74-50-114(110-106-74)14-18-134-22-26-138-30-34-142-98-90(130)86(126)82(122)78(54-118)150-98)39-67-47-72(104(10,11)12)48-68(96(67)148-60-76-52-116(112-108-76)16-20-136-24-28-140-32-36-144-100-92(132)88(128)84(124)80(56-120)152-100)40-66-46-71(103(7,8)9)44-64(95(66)147-59-75-51-115(111-107-75)15-19-135-23-27-139-31-35-143-99-91(131)87(127)83(123)79(55-119)151-99)38-62(42-69)93(61)145-57-73-49-113(109-105-73)13-17-133-21-25-137-29-33-141-97-89(129)85(125)81(121)77(53-117)149-97/h41-52,77-92,97-100,117-132H,13-40,53-60H2,1-12H3/t77-,78-,79-,80-,81-,82-,83-,84-,85+,86+,87+,88+,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1

Standard InChI Key:  VXVPPIDPYKSTHU-FPODTYPUSA-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: 2150.44

Molecular Weight (Monoisotopic): 2149.0745

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Boukerb AM, Rousset A, Galanos N, Méar JB, Thépaut M, Grandjean T, Gillon E, Cecioni S, Abderrahmen C, Faure K, Redelberger D, Kipnis E, Dessein R, Havet S, Darblade B, Matthews SE, de Bentzmann S, Guéry B, Cournoyer B, Imberty A, Vidal S..  (2014)  Antiadhesive properties of glycoclusters against Pseudomonas aeruginosa lung infection.,  57  (24): [PMID:25419855] [10.1021/jm500038p]

Source

Source(1):

• Scientific Literature