N-(2-(2,4-dihydroxybenzamido)ethyl)-3beta-hydroxy-lup-20(29)-en-28-amide

ID: ALA4539728

PubChem CID: 155549766

Max Phase: Preclinical

Molecular Formula: C39H58N2O5

Molecular Weight: 634.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)NCCNC(=O)c3ccc(O)cc3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C39H58N2O5/c1-23(2)25-12-17-39(34(46)41-21-20-40-33(45)26-9-8-24(42)22-28(26)43)19-18-37(6)27(32(25)39)10-11-30-36(5)15-14-31(44)35(3,4)29(36)13-16-38(30,37)7/h8-9,22,25,27,29-32,42-44H,1,10-21H2,2-7H3,(H,40,45)(H,41,46)/t25-,27+,29-,30+,31-,32+,36-,37+,38+,39-/m0/s1

Standard InChI Key:  BZJXUQYQNANZLI-CEIAJGETSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539728

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 634.90

Molecular Weight (Monoisotopic): 634.4346

AlogP: 6.96

#Rotatable Bonds: 6

Polar Surface Area: 118.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.04

CX Basic pKa: 0.51

CX LogP: 6.98

CX LogD: 6.89

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: 1.94

References

1. Li H, Li M, Xu R, Wang S, Zhang Y, Zhang L, Zhou D, Xiao S..  (2019)  Synthesis, structure activity relationship and in vitro anti-influenza virus activity of novel polyphenol-pentacyclic triterpene conjugates.,  163  [PMID:30554131] [10.1016/j.ejmech.2018.12.006]

Source

Source(1):

• Scientific Literature