ID: ALA5192743

Max Phase: Preclinical

Molecular Formula: C40H54N12O20

Molecular Weight: 1022.94

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](OCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](n4cc(-c5ccc(-c6cn([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)cc5)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C40H54N12O20/c53-9-21-25(49-5-17(41-45-49)13-67-39-35(65)31(61)27(57)23(11-55)71-39)29(59)33(63)37(69-21)51-7-19(43-47-51)15-1-2-16(4-3-15)20-8-52(48-44-20)38-34(64)30(60)26(22(10-54)70-38)50-6-18(42-46-50)14-68-40-36(66)32(62)28(58)24(12-56)72-40/h1-8,21-40,53-66H,9-14H2/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:  QEHMJIYXPCFZDY-GECSAQOPSA-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: 1022.94

Molecular Weight (Monoisotopic): 1022.3577

AlogP:

#Rotatable Bonds:

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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