(S)-methyl 2-((2S,3S,4S,5R,6S)-3,4-dihydroxy-6-((3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-((S)-1-methoxy-4-methyl-1-oxopentan-2-ylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)-5-((2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-((S)-1-methoxy-4-methyl-1-oxopentan-2-ylcarbamoyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-carboxamido)-4-methylpentanoate

ID: ALA4475479

PubChem CID: 155538111

Max Phase: Preclinical

Molecular Formula: C63H101N3O19

Molecular Weight: 1204.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3CC[C@]4(C)[C@H]5C(=O)C=C6[C@@H]7C[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C63H101N3O19/c1-30(2)25-35(52(75)79-14)64-50(73)46-42(69)41(68)45(72)55(83-46)85-48-44(71)43(70)47(51(74)65-36(26-31(3)4)53(76)80-15)84-56(48)82-40-18-19-61(11)39(58(40,7)8)17-20-63(13)49(61)38(67)28-33-34-29-60(10,22-21-59(34,9)23-24-62(33,63)12)57(78)66-37(27-32(5)6)54(77)81-16/h28,30-32,34-37,39-49,55-56,68-72H,17-27,29H2,1-16H3,(H,64,73)(H,65,74)(H,66,78)/t34-,35-,36-,37-,39-,40-,41-,42-,43-,44-,45+,46-,47-,48+,49+,55-,56-,59+,60-,61-,62+,63+/m0/s1

Standard InChI Key:  UDQBEDFGRJLBBX-RHIFCSKNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475479

   ---

Molecule Features

Natural Product: Yes

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: 1204.50

Molecular Weight (Monoisotopic): 1203.7029

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. Baltina LA, Tasi YT, Huang SH, Lai HC, Baltina LA, Petrova SF, Yunusov MS, Lin CW..  (2019)  Glycyrrhizic acid derivatives as Dengue virus inhibitors.,  29  (20): [PMID:31519375] [10.1016/j.bmcl.2019.126645]

Source

Source(1):

• Scientific Literature