ID: ALA3590186

Max Phase: Preclinical

Molecular Formula: C40H60N12O24

Molecular Weight: 1092.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](OCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](c4cn([C@H]5[C@H](O)[C@@H](O)[C@H](n6cc([C@@H]7O[C@H](CO)[C@@H](n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)O[C@@H]5CO)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C40H60N12O24/c53-5-16-21(49-1-12(41-45-49)10-70-39-34(68)29(63)24(58)19(8-56)75-39)26(60)31(65)36(72-16)14-3-51(47-43-14)23-18(7-55)74-38(33(67)28(23)62)52-4-15(44-48-52)37-32(66)27(61)22(17(6-54)73-37)50-2-13(42-46-50)11-71-40-35(69)30(64)25(59)20(9-57)76-40/h1-4,16-40,53-69H,5-11H2/t16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-/m1/s1

Standard InChI Key:  VSDJVODUXIZSKO-LYPAKNIXSA-N

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

Properties

Molecular Weight: 1092.98

Molecular Weight (Monoisotopic): 1092.3843

AlogP:

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Molecular Species:

HBA:

HBD:

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

2. Singh K, Kulkarni SS..  (2022)  Small Carbohydrate Derivatives as Potent Antibiofilm Agents.,  65  (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039]

3. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A..  (2016)  Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections.,  59  (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698]

Source

Source(1):

• Scientific Literature