methyl 3,5-bis[2-({3,5-bis[2-(2-{[(3-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}propyl)carbamoyl]methoxy}acetamido)ethoxy]phenyl}formamido)ethoxy]benzoate

ID: ALA268358

Chembl Id: CHEMBL268358

PubChem CID: 44421338

Max Phase: Preclinical

Molecular Formula: C110H170N10O66

Molecular Weight: 2688.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(OCCNC(=O)c2cc(OCCNC(=O)COCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc(OCCNC(=O)COCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c2)cc(OCCNC(=O)c2cc(OCCNC(=O)COCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc(OCCNC(=O)COCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c2)c1

Standard InChI:  InChI=1S/C110H170N10O66/c1-160-102(159)53-30-58(169-24-14-119-100(157)51-26-54(165-20-10-115-72(133)47-161-43-68(129)111-6-2-16-171-103-92(153)84(145)96(64(39-125)179-103)183-107-88(149)80(141)76(137)60(35-121)175-107)32-55(27-51)166-21-11-116-73(134)48-162-44-69(130)112-7-3-17-172-104-93(154)85(146)97(65(40-126)180-104)184-108-89(150)81(142)77(138)61(36-122)176-108)34-59(31-53)170-25-15-120-101(158)52-28-56(167-22-12-117-74(135)49-163-45-70(131)113-8-4-18-173-105-94(155)86(147)98(66(41-127)181-105)185-109-90(151)82(143)78(139)62(37-123)177-109)33-57(29-52)168-23-13-118-75(136)50-164-46-71(132)114-9-5-19-174-106-95(156)87(148)99(67(42-128)182-106)186-110-91(152)83(144)79(140)63(38-124)178-110/h26-34,60-67,76-99,103-110,121-128,137-156H,2-25,35-50H2,1H3,(H,111,129)(H,112,130)(H,113,131)(H,114,132)(H,115,133)(H,116,134)(H,117,135)(H,118,136)(H,119,157)(H,120,158)/t60-,61-,62-,63-,64-,65-,66-,67-,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99+,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1

Standard InChI Key:  XSWKLSIOOXPFHT-BQZOOEHJSA-N

Alternative Forms

1. Parent:

   

   ALA268358

   methyl 3,5-bis[2-[[3,5-bis[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoyl]amino]ethoxy]benzoate

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: 2688.57

Molecular Weight (Monoisotopic): 2687.0254

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. Joosten JA, Loimaranta V, Appeldoorn CC, Haataja S, El Maate FA, Liskamp RM, Finne J, Pieters RJ..  (2004)  Inhibition of Streptococcus suis adhesion by dendritic galabiose compounds at low nanomolar concentration.,  47  (26): [PMID:15588085] [10.1021/jm049476+]

Source

Source(1):

• Scientific Literature