(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-(methylthio)-1-oxobutan-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-(methylthio)-1-oxobutan-2-ylcarbamoyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-carboxamido)-4-(methylthio)butanoate

ID: ALA4559756

PubChem CID: 14537121

Max Phase: Preclinical

Molecular Formula: C60H95N3O19S3

Molecular Weight: 1258.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CCSC)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](CCSC)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](CCSC)C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C60H95N3O19S3/c1-55(2)36-14-20-60(7)46(35(64)28-30-31-29-57(4,22-21-56(31,3)23-24-59(30,60)6)54(75)63-34(18-27-85-13)51(74)78-10)58(36,5)19-15-37(55)79-53-45(41(68)40(67)44(81-53)48(71)62-33(17-26-84-12)50(73)77-9)82-52-42(69)38(65)39(66)43(80-52)47(70)61-32(16-25-83-11)49(72)76-8/h28,31-34,36-46,52-53,65-69H,14-27,29H2,1-13H3,(H,61,70)(H,62,71)(H,63,75)/t31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,52-,53-,56+,57-,58-,59+,60+/m0/s1

Standard InChI Key:  WPVWKRPZRBPQKY-BUPCEYEYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4559756

   methyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-y

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: 1258.62

Molecular Weight (Monoisotopic): 1257.5722

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