3-[2,2-bis[[3-oxo-3-(2,3,4-trihydroxyanilino)propoxy]methyl]-3-[2-(2,3,4-trihydroxyanilino)ethoxy]propoxy]-N-(2,3,4-trihydroxyphenyl)propanamide

ID: ALA5275120

Max Phase: Preclinical

Molecular Formula: C40H48N4O19

Molecular Weight: 888.83

Names and Identifiers

Canonical SMILES:  O=C(CCOCC(COCCNc1ccc(O)c(O)c1O)(COCCC(=O)Nc1ccc(O)c(O)c1O)COCCC(=O)Nc1ccc(O)c(O)c1O)Nc1ccc(O)c(O)c1O

Standard InChI:  InChI=1S/C40H48N4O19/c45-25-5-1-21(32(52)36(25)56)41-12-16-63-20-40(17-60-13-9-29(49)42-22-2-6-26(46)37(57)33(22)53,18-61-14-10-30(50)43-23-3-7-27(47)38(58)34(23)54)19-62-15-11-31(51)44-24-4-8-28(48)39(59)35(24)55/h1-8,41,45-48,52-59H,9-20H2,(H,42,49)(H,43,50)(H,44,51)

Standard InChI Key:  JPVNWIZRZGQQLH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5275120

   ---

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: 888.83

Molecular Weight (Monoisotopic): 888.2913

AlogP: 2.70

#Rotatable Bonds: 24

Polar Surface Area: 379.01

Molecular Species: NEUTRAL

HBA: 20

HBD: 16

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.36

CX Basic pKa: 5.55

CX LogP: 0.91

CX LogD: 0.83

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.03

Np Likeness Score: -0.30

References

1. Al Zahrani NA, El-Shishtawy RM, Asiri AM..  (2020)  Recent developments of gallic acid derivatives and their hybrids in medicinal chemistry: A review.,  204  [PMID:32731188] [10.1016/j.ejmech.2020.112609]

Source

Source(1):

• Scientific Literature