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(4S)-5-[[(1S)-2-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-oxo-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-4-oxo-butanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid

main product photo

ID: ALA5088125

PubChem CID: 166631362

Max Phase: Preclinical

Molecular Formula: C79H121N19O26

Molecular Weight: 1752.94

Molecule Type: Unknown

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](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C79H121N19O26/c1-13-39(10)63(83)78(123)97-52(29-42-14-18-44(99)19-15-42)70(115)85-41(12)67(112)90-49(26-35(2)3)73(118)91-50(27-36(4)5)72(117)88-47(23-25-61(106)107)69(114)94-54(32-58(81)102)71(116)86-40(11)66(111)87-46(22-24-60(104)105)68(113)96-56(34-62(108)109)76(121)93-53(30-43-16-20-45(100)21-17-43)74(119)95-55(33-59(82)103)75(120)92-51(28-37(6)7)77(122)98-64(38(8)9)79(124)89-48(65(84)110)31-57(80)101/h14-21,35-41,46-56,63-64,99-100H,13,22-34,83H2,1-12H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,84,110)(H,85,115)(H,86,116)(H,87,111)(H,88,117)(H,89,124)(H,90,112)(H,91,118)(H,92,120)(H,93,121)(H,94,114)(H,95,119)(H,96,113)(H,97,123)(H,98,122)(H,104,105)(H,106,107)(H,108,109)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,63-,64-/m0/s1

Standard InChI Key:  VHFWKAPCXXLFJO-VEJDFCRYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5088125

    ---

Associated Targets(Human)

ACE2 Tchem Angiotensin-converting enzyme 2 (190 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

S Spike glycoprotein (75 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 1752.94Molecular Weight (Monoisotopic): 1751.8730AlogP: ┄#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. Sadremomtaz A, Al-Dahmani ZM, Ruiz-Moreno AJ, Monti A, Wang C, Azad T, Bell JC, Doti N, Velasco-Velázquez MA, de Jong D, de Jonge J, Smit J, Dömling A, van Goor H, Groves MR..  (2022)  Synthetic Peptides That Antagonize the Angiotensin-Converting Enzyme-2 (ACE-2) Interaction with SARS-CoV-2 Receptor Binding Spike Protein.,  65  (4.0): [PMID:34328726] [10.1021/acs.jmedchem.1c00477]

Source

Source(1):

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