Sialic Acid-Lipid conjugate

ID: ALA414801

PubChem CID: 44278997

Max Phase: Preclinical

Molecular Formula: C77H128N3Na3O34

Molecular Weight: 1642.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC1C(O)CC(OCCCOCOCC(COCOCCCOC2(C(=O)[O-])CC(O)C(NC(C)=O)C([C@@H](O)[C@H](O)CO)O2)(COCOCCCOC2(C(=O)[O-])CC(O)C(NC(C)=O)C([C@@H](O)[C@H](O)CO)O2)CO[C@H]2CCC3(C)C(=CCC4[C@@H]3CCC3(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]43)C2)(C(=O)[O-])OC1[C@@H](O)[C@H](O)CO.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C77H131N3O34.3Na/c1-43(2)13-9-14-44(3)51-17-18-52-50-16-15-48-29-49(19-21-72(48,7)53(50)20-22-73(51,52)8)108-39-74(36-105-40-102-23-10-26-109-75(69(96)97)30-54(87)60(78-45(4)84)66(112-75)63(93)57(90)33-81,37-106-41-103-24-11-27-110-76(70(98)99)31-55(88)61(79-46(5)85)67(113-76)64(94)58(91)34-82)38-107-42-104-25-12-28-111-77(71(100)101)32-56(89)62(80-47(6)86)68(114-77)65(95)59(92)35-83;;;/h15,43-44,49-68,81-83,87-95H,9-14,16-42H2,1-8H3,(H,78,84)(H,79,85)(H,80,86)(H,96,97)(H,98,99)(H,100,101);;;/q;3*+1/p-3/t44?,49-,50?,51+,52-,53-,54?,55?,56?,57+,58+,59+,60?,61?,62?,63-,64-,65-,66?,67?,68?,72?,73?,74?,75?,76?,77?;;;/m0.../s1

Standard InChI Key:  YALKDLJXEGQNHL-NMOOXYFFSA-K

Molfile:  

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M  CHG  6   1   1  51  -1  52  -1  53  -1 120   1 121   1
M  END

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

Calculated Properties

Molecular Weight: 1642.88

Molecular Weight (Monoisotopic): 1641.8614

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. Veeneman GH, Van Der Hulst RG, Van Boeckel CA, Philipsen RL, Ruigt G, Tonnaer JA, Van Delft TM, Konings PN.  (1995)  Synthesis of sialic acid-lipid conjugates and their neuritogenic effects on N1E.115 neuroblastoma cells,  5  (1): [10.1016/0960-894X(94)00450-T]

Source

Source(1):

• Scientific Literature