ID: ALA4848169

Max Phase: Preclinical

Molecular Formula: C90H148N6O66

Molecular Weight: 2370.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O[C@H]1O

Standard InChI:  InChI=1S/C90H148N6O66/c1-21-47(113)60(126)65(131)81(145-21)141-18-40-71(57(123)43(77(135)146-40)93-24(4)105)155-79-45(95-26(6)107)58(124)70(35(15-102)149-79)157-84-68(134)74(158-86-76(64(130)51(117)33(13-100)148-86)160-80-46(96-27(7)108)59(125)69(34(14-101)150-80)156-83-67(133)62(128)54(120)39(154-83)20-144-90(88(138)139)9-29(110)42(92-23(3)104)73(162-90)49(115)31(112)11-98)55(121)37(153-84)17-142-85-75(63(129)50(116)32(12-99)147-85)159-78-44(94-25(5)106)56(122)52(118)36(151-78)16-140-82-66(132)61(127)53(119)38(152-82)19-143-89(87(136)137)8-28(109)41(91-22(2)103)72(161-89)48(114)30(111)10-97/h21,28-86,97-102,109-135H,8-20H2,1-7H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,136,137)(H,138,139)/t21-,28+,29+,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+,69-,70-,71-,72?,73?,74+,75+,76+,77-,78+,79+,80+,81+,82-,83+,84+,85+,86-,89-,90-/m1/s1

Standard InChI Key:  LGPOOBFYIUSBSB-VIQJULRUSA-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: 2370.15

Molecular Weight (Monoisotopic): 2368.8409

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. Prabhu SK, Li C, Zong G, Zhang R, Wang LX..  (2021)  Comparative studies on the substrate specificity and defucosylation activity of three α-l-fucosidases using synthetic fucosylated glycopeptides and glycoproteins as substrates.,  42  [PMID:34126284] [10.1016/j.bmc.2021.116243]

Source

Source(1):

• Scientific Literature