methyl 3,5-bis({2-[2-({[3-(2-{2-[3-(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)propoxy]ethoxy}ethoxy)propyl]carbamoyl}methoxy)acetamido]ethoxy})benzoate

ID: ALA434575

Chembl Id: CHEMBL434575

PubChem CID: 11389339

Max Phase: Preclinical

Molecular Formula: C78H132N8O44

Molecular Weight: 1885.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(OCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=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)NCCCOCCOCCOCCCNC(=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/C78H132N8O44/c1-110-74(109)47-32-48(121-22-14-85-60(97)45-119-41-56(93)81-10-4-18-113-26-30-115-28-24-111-16-2-8-79-54(91)39-117-43-58(95)83-12-6-20-123-75-70(107)66(103)72(52(37-89)127-75)129-77-68(105)64(101)62(99)50(35-87)125-77)34-49(33-47)122-23-15-86-61(98)46-120-42-57(94)82-11-5-19-114-27-31-116-29-25-112-17-3-9-80-55(92)40-118-44-59(96)84-13-7-21-124-76-71(108)67(104)73(53(38-90)128-76)130-78-69(106)65(102)63(100)51(36-88)126-78/h32-34,50-53,62-73,75-78,87-90,99-108H,2-31,35-46H2,1H3,(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)/t50-,51-,52-,53-,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72+,73+,75-,76-,77-,78-/m1/s1

Standard InChI Key:  YKRYYHPSBBQASK-UBEYNLMOSA-N

Alternative Forms

1. Parent:

   

   ALA434575

   methyl 3,5-bis[2-[[2-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoe

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: 1885.93

Molecular Weight (Monoisotopic): 1884.8337

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