(4aS,4a'S,6aS,6bR,6a'S,6b'R,8aR,8a'R,10S,10'S,12aR,12bR,12a'R,12b'R,14bS,14b'S)-Na,Na'-(4,4'-(1,1'-(2-((4-(4-((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-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-carboxamido)butyl)-1H-1,2,3-triazol-1-yl)methyl)-2-(hydroxymethyl)propane-1,3-diyl)bis(1H-1,2,3-triazole-4,1-diyl))bis(butane-4,1-diyl))bis(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: ALA4871759

PubChem CID: 164622472

Max Phase: Preclinical

Molecular Formula: C113H180N12O7

Molecular Weight: 1818.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCCCCc3cn(CC(CO)(Cn4cc(CCCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)Cn4cc(CCCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)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/C113H180N12O7/c1-95(2)49-55-111(58-52-104(16)77(80(111)64-95)31-34-86-101(13)43-40-89(127)98(7,8)83(101)37-46-107(86,104)19)92(130)114-61-25-22-28-74-67-123(120-117-74)70-110(73-126,71-124-68-75(118-121-124)29-23-26-62-115-93(131)112-56-50-96(3,4)65-81(112)78-32-35-87-102(14)44-41-90(128)99(9,10)84(102)38-47-108(87,20)105(78,17)53-59-112)72-125-69-76(119-122-125)30-24-27-63-116-94(132)113-57-51-97(5,6)66-82(113)79-33-36-88-103(15)45-42-91(129)100(11,12)85(103)39-48-109(88,21)106(79,18)54-60-113/h31-33,67-69,80-91,126-129H,22-30,34-66,70-73H2,1-21H3,(H,114,130)(H,115,131)(H,116,132)/t80-,81-,82-,83-,84-,85-,86+,87+,88+,89-,90-,91-,101-,102-,103-,104+,105+,106+,107+,108+,109+,111-,112-,113-/m0/s1

Standard InChI Key:  ULSGGHKTTHJQMZ-RAOGJLJZSA-N

Molfile:  

 
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118119  2  0
119120  1  0
120121  2  0
121114  1  0
115122  1  0
122123  2  0
123124  1  0
124125  2  0
125115  1  0
116126  1  0
126127  2  0
127128  1  0
128129  2  0
129116  1  0
124130  1  0
119131  1  0
127132  1  0
131133  1  0
133134  1  0
134135  1  0
135 73  1  0
130136  1  0
136137  1  0
137138  1  0
138 71  1  0
132139  1  0
139140  1  0
140141  1  0
141 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871759

   ---

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: 1818.76

Molecular Weight (Monoisotopic): 1817.4098

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

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. Shao L, Yang F, Su Y, Li W, Zhang J, Xu H, Huang B, Sun M, Mu Y, Zhang Y, Yu F..  (2021)  Design and Synthesis of Oleanolic Acid Trimers to Enhance Inhibition of Influenza Virus Entry.,  12  (11.0): [PMID:34795865] [10.1021/acsmedchemlett.1c00374]

Source

Source(1):

• Scientific Literature