N-(2-{[(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}ethyl)-3-{[3-({2-[(2-{[(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}ethyl)carbamoyl]ethyl}sulfanyl)-2,2-bis[({2-[(2-{[(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}ethyl)carbamoyl]ethyl}sulfanyl)methyl]propyl]sulfanyl}propanamide

ID: ALA3590180

Chembl Id: CHEMBL3590180

PubChem CID: 10464275

Max Phase: Preclinical

Molecular Formula: C73H128N4O48S4

Molecular Weight: 1958.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCSCC(CSCCC(=O)NCCO[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)(CSCCC(=O)NCCO[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)CSCCC(=O)NCCO[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)NCCO[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

Standard InChI:  InChI=1S/C73H128N4O48S4/c78-17-29-41(90)45(94)53(102)69(114-29)122-61-33(21-82)118-65(57(106)49(61)98)110-9-5-74-37(86)1-13-126-25-73(26-127-14-2-38(87)75-6-10-111-66-58(107)50(99)62(34(22-83)119-66)123-70-54(103)46(95)42(91)30(18-79)115-70,27-128-15-3-39(88)76-7-11-112-67-59(108)51(100)63(35(23-84)120-67)124-71-55(104)47(96)43(92)31(19-80)116-71)28-129-16-4-40(89)77-8-12-113-68-60(109)52(101)64(36(24-85)121-68)125-72-56(105)48(97)44(93)32(20-81)117-72/h29-36,41-72,78-85,90-109H,1-28H2,(H,74,86)(H,75,87)(H,76,88)(H,77,89)/t29-,30-,31-,32-,33-,34-,35-,36-,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-/m1/s1

Standard InChI Key:  USBBUSYNNRRXMW-ZPXYANIVSA-N

Alternative Forms

1. Parent:

   

   ALA3590180

   N-[2-[(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]oxyethyl]-3-[3-[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethy

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: 1958.08

Molecular Weight (Monoisotopic): 1956.6581

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. Pera NP, Pieters RJ.  (2014)  Towards bacterial adhesion-based therapeutics and detection methods,  5  (8): [10.1039/C3MD00346A]

Source

Source(1):

• Scientific Literature