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(4S)-4-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxy-butanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S,2R)-1-[[(1S,2R)-1-[[(1S,2R)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-carboxyethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

main product photo

ID: ALA5282468

Max Phase: Preclinical

Molecular Formula: C135H218N38O49

Molecular Weight: 3157.45

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C135H218N38O49/c1-16-60(6)101(168-118(204)79(37-44-94(142)185)153-112(198)75(29-23-25-49-137)151-113(199)76(34-41-91(139)182)155-123(209)86(54-97(145)188)162-116(202)81(39-46-99(190)191)150-110(196)73(138)51-71-30-32-72(181)33-31-71)128(214)148-63(9)108(194)159-85(53-96(144)187)121(207)156-77(35-42-92(140)183)115(201)161-84(52-70-26-20-19-21-27-70)120(206)163-87(55-98(146)189)122(208)152-74(28-22-24-48-136)111(197)147-64(10)109(195)167-102(61(7)17-2)130(216)165-89(57-175)125(211)157-80(38-45-95(143)186)119(205)169-103(62(8)18-3)129(215)158-78(36-43-93(141)184)114(200)154-82(40-47-100(192)193)117(203)164-88(56-174)126(212)160-83(50-59(4)5)124(210)170-106(68(14)179)133(219)173-107(69(15)180)134(220)172-105(67(13)178)132(218)166-90(58-176)127(213)171-104(66(12)177)131(217)149-65(11)135(221)222/h19-21,26-27,30-33,59-69,73-90,101-107,174-181H,16-18,22-25,28-29,34-58,136-138H2,1-15H3,(H2,139,182)(H2,140,183)(H2,141,184)(H2,142,185)(H2,143,186)(H2,144,187)(H2,145,188)(H2,146,189)(H,147,197)(H,148,214)(H,149,217)(H,150,196)(H,151,199)(H,152,208)(H,153,198)(H,154,200)(H,155,209)(H,156,207)(H,157,211)(H,158,215)(H,159,194)(H,160,212)(H,161,201)(H,162,202)(H,163,206)(H,164,203)(H,165,216)(H,166,218)(H,167,195)(H,168,204)(H,169,205)(H,170,210)(H,171,213)(H,172,220)(H,173,219)(H,190,191)(H,192,193)(H,221,222)/t60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,101-,102-,103-,104-,105-,106-,107-/m0/s1

Standard InChI Key:  XDEAWVKYGKAITI-KAJKIXOWSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5282468

    ---

Associated Targets(non-human)

SARS-CoV (424 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 3157.45Molecular Weight (Monoisotopic): 3155.5735AlogP: ┄#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. Xiu S, Dick A, Ju H, Mirzaie S, Abdi F, Cocklin S, Zhan P, Liu X..  (2020)  Inhibitors of SARS-CoV-2 Entry: Current and Future Opportunities.,  63  (21.0): [PMID:32539378] [10.1021/acs.jmedchem.0c00502]

Source

Source(1):

🔙[Back to Compounds]
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