ID: ALA1222120

Max Phase: Preclinical

Molecular Formula: C70H116N12O42S2

Molecular Weight: 1861.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]1NC(=S)NC/C(O)=C(\O)CNC(=S)N[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C70H116N12O42S2/c1-19(89)73-37-51(105)45(99)29(11-83)115-63(37)111-17-35-57(121-65-39(75-21(3)91)53(107)47(101)31(13-85)117-65)59(123-67-41(77-23(5)93)55(109)49(103)33(15-87)119-67)43(79-25(7)95)61(113-35)81-69(125)71-9-27(97)28(98)10-72-70(126)82-62-44(80-26(8)96)60(124-68-42(78-24(6)94)56(110)50(104)34(16-88)120-68)58(122-66-40(76-22(4)92)54(108)48(102)32(14-86)118-66)36(114-62)18-112-64-38(74-20(2)90)52(106)46(100)30(12-84)116-64/h29-68,83-88,97-110H,9-18H2,1-8H3,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H2,71,81,125)(H2,72,82,126)/b28-27+/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-/m1/s1

Standard InChI Key:  HOTVUJVIMUWPDF-JVDUMKKBSA-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: 1861.87

Molecular Weight (Monoisotopic): 1860.6751

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. Kovalová A, Ledvina M, Saman D, Zyka D, Kubícková M, Zídek L, Sklenár V, Pompach P, Kavan D, Bílý J, Vanek O, Kubínková Z, Libigerová M, Ivanová L, Antolíková M, Mrázek H, Rozbeský D, Hofbauerová K, Kren V, Bezouska K..  (2010)  Synthetic N-acetyl-D-glucosamine based fully branched tetrasaccharide, a mimetic of the endogenous ligand for CD69, activates CD69+ killer lymphocytes upon dimerization via a hydrophilic flexible linker.,  53  (10): [PMID:20433142] [10.1021/jm100055b]

Source

Source(1):

• Scientific Literature