(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-N-((1-((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamide

ID: ALA4537105

PubChem CID: 155548436

Max Phase: Preclinical

Molecular Formula: C45H72N4O12

Molecular Weight: 861.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C45H72N4O12/c1-40(2)14-16-45(17-15-43(6)24(25(45)18-40)8-9-29-42(5)12-11-30(52)41(3,4)28(42)10-13-44(29,43)7)39(58)46-19-23-20-49(48-47-23)37-34(56)33(55)36(27(22-51)59-37)61-38-35(57)32(54)31(53)26(21-50)60-38/h8,20,25-38,50-57H,9-19,21-22H2,1-7H3,(H,46,58)/t25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,42-,43+,44+,45-/m0/s1

Standard InChI Key:  QKWXRXGZVURXDB-FNXVLOOVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537105

   ---

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: 861.09

Molecular Weight (Monoisotopic): 860.5147

AlogP: 1.85

#Rotatable Bonds: 8

Polar Surface Area: 249.34

Molecular Species: NEUTRAL

HBA: 15

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.99

CX Basic pKa: 0.40

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.17

Np Likeness Score: 1.97

References

1. Su Y, Meng L, Sun J, Li W, Shao L, Chen K, Zhou D, Yang F, Yu F..  (2019)  Design, synthesis of oleanolic acid-saccharide conjugates using click chemistry methodology and study of their anti-influenza activity.,  182  [PMID:31425909] [10.1016/j.ejmech.2019.111622]

Source

Source(1):

• Scientific Literature