N-(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)-2-{[(3-{3-[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)prop-1-yn-1-yl]phenyl}prop-2-yn-1-yl)carbamoyl]methoxy}acetamide

ID: ALA435150

Chembl Id: CHEMBL435150

PubChem CID: 11263339

Max Phase: Preclinical

Molecular Formula: C50H74N4O28

Molecular Weight: 1179.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NCC#Cc1cccc(C#CCNC(=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/C50H74N4O28/c55-17-27-35(63)37(65)41(69)49(77-27)81-45-29(19-57)79-47(43(71)39(45)67)75-14-4-12-53-33(61)23-73-21-31(59)51-10-2-8-25-6-1-7-26(16-25)9-3-11-52-32(60)22-74-24-34(62)54-13-5-15-76-48-44(72)40(68)46(30(20-58)80-48)82-50-42(70)38(66)36(64)28(18-56)78-50/h1,6-7,16,27-30,35-50,55-58,63-72H,4-5,10-15,17-24H2,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t27-,28-,29-,30-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1

Standard InChI Key:  MNTKVGILJZXSHM-OAVFNDNDSA-N

Alternative Forms

1. Parent:

   

   ALA435150

   N-[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]oxypropyl]-2-[2-[3-[3-[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

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: 1179.14

Molecular Weight (Monoisotopic): 1178.4490

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