ID: ALA4647802

Max Phase: Preclinical

Molecular Formula: C58H86N6O38

Molecular Weight: 1475.33

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2n1

Standard InChI:  InChI=1S/C58H86N6O38/c1-87-6-7-88-57-62-47(59)25-48(63-57)64(58(86)61-25)9-16-2-4-17(5-3-16)49(85)60-8-18-40-26(71)33(78)50(89-18)97-41-19(10-65)91-52(35(80)28(41)73)99-43-21(12-67)93-54(37(82)30(43)75)101-45-23(14-69)95-56(39(84)32(45)77)102-46-24(15-70)94-55(38(83)31(46)76)100-44-22(13-68)92-53(36(81)29(44)74)98-42-20(11-66)90-51(96-40)34(79)27(42)72/h2-5,18-24,26-46,50-56,65-84H,6-15H2,1H3,(H,60,85)(H,61,86)(H2,59,62,63)/t18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-,53-,54-,55-,56-/m1/s1

Standard InChI Key:  ZHYQXNHKCYGNLL-JHDBRMJESA-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: 1475.33

Molecular Weight (Monoisotopic): 1474.4982

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. Baba A, Wakao M, Shinchi H, Chan M, Hayashi T, Yao S, Cottam HB, Carson DA, Suda Y..  (2020)  Synthesis and immunostimulatory activity of sugar-conjugated TLR7 ligands.,  30  (3): [PMID:31864800] [10.1016/j.bmcl.2019.126840]

Source

Source(1):

• Scientific Literature