ID: ALA5175379

Max Phase: Preclinical

Molecular Formula: C40H62N12O20

Molecular Weight: 1031.00

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](OCCCc2cn(CCn3cc([C@@H]4O[C@H](CO)[C@@H](n5cc([C@@H]6O[C@H](CO)[C@@H](n7cc(CCCO[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)nn7)[C@H](O)[C@H]6O)nn5)[C@H](O)[C@H]4O)nn3)nn2)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C40H62N12O20/c53-13-21-25(51-10-18(42-47-51)4-2-8-68-40-36(66)32(62)28(58)24(16-56)72-40)29(59)34(64)38(70-21)20-12-52(48-44-20)26-22(14-54)69-37(33(63)30(26)60)19-11-50(46-43-19)6-5-49-9-17(41-45-49)3-1-7-67-39-35(65)31(61)27(57)23(15-55)71-39/h9-12,21-40,53-66H,1-8,13-16H2/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1

Standard InChI Key:  WZVVTXUTPMAVGI-BKWQARTDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1031.00

Molecular Weight (Monoisotopic): 1030.4203

AlogP:

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

Source

Source(1):

• Scientific Literature