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-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-propylcarbamoyl}-methoxy)-acetylamino]-ethoxy}-benzoic acid methyl ester

ID: ALA222761

Chembl Id: CHEMBL222761

PubChem CID: 11286317

Max Phase: Preclinical

Molecular Formula: C50H80N4O32

Molecular Weight: 1249.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(OCCNC(=O)COCC(=O)NCCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc(OCCNC(=O)COCC(=O)NCCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1

Standard InChI:  InChI=1S/C50H80N4O32/c1-74-46(73)23-12-24(77-10-6-53-32(61)21-75-19-30(59)51-4-2-8-79-47-42(71)38(67)44(28(17-57)83-47)85-49-40(69)36(65)34(63)26(15-55)81-49)14-25(13-23)78-11-7-54-33(62)22-76-20-31(60)52-5-3-9-80-48-43(72)39(68)45(29(18-58)84-48)86-50-41(70)37(66)35(64)27(16-56)82-50/h12-14,26-29,34-45,47-50,55-58,63-72H,2-11,15-22H2,1H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t26-,27-,28-,29-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+,47-,48-,49-,50-/m1/s1

Standard InChI Key:  AECGPJOFFQKIFE-FUCIZKDASA-N

Alternative Forms

1. Parent:

   

   ALA222761

   methyl 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]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: 1249.19

Molecular Weight (Monoisotopic): 1248.4756

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:

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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