4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-N-[(E)-[4-[4-[(E)-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoyl]hydrazono]methyl]phenoxy]phenyl]methyleneamino]benzamide

ID: ALA5206789

Chembl Id: CHEMBL5206789

PubChem CID: 168296073

Max Phase: Preclinical

Molecular Formula: C40H42N4O15

Molecular Weight: 818.79

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(Oc2ccc(/C=N/NC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)cc2)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C40H42N4O15/c45-19-29-31(47)33(49)35(51)39(58-29)56-27-13-5-23(6-14-27)37(53)43-41-17-21-1-9-25(10-2-21)55-26-11-3-22(4-12-26)18-42-44-38(54)24-7-15-28(16-8-24)57-40-36(52)34(50)32(48)30(20-46)59-40/h1-18,29-36,39-40,45-52H,19-20H2,(H,43,53)(H,44,54)/b41-17+,42-18+/t29-,30-,31+,32+,33+,34+,35-,36-,39-,40-/m1/s1

Standard InChI Key:  IVDHJXYKPYVJIX-WJTALUEHSA-N

Alternative Forms

1. Parent:

   

   ALA5206789

   ---

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

Calculated Properties

Molecular Weight: 818.79

Molecular Weight (Monoisotopic): 818.2647

AlogP: -0.64

#Rotatable Bonds: 14

Polar Surface Area: 290.91

Molecular Species: NEUTRAL

HBA: 17

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.31

CX Basic pKa: 1.55

CX LogP: 0.31

CX LogD: 0.31

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.06

Np Likeness Score: 0.11

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