(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxy-propanoyl]amino]hexanoyl]amino]-5-[[(1S)-2-amino-1-(carboxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

ID: ALA5081573

PubChem CID: 166627707

Max Phase: Preclinical

Molecular Formula: C94H139N27O37S

Molecular Weight: 2271.36

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O

Standard InChI: InChI=1S/C94H139N27O37S/c1-159-33-29-58(87(151)117-61(35-46-13-17-49(123)18-14-46)89(153)120-63(37-69(101)126)91(155)107-51(8-2-5-30-95)80(144)104-43-70(127)106-64(39-75(136)137)92(156)108-52(9-3-6-31-96)81(145)110-56(22-27-72(130)131)85(149)115-59(78(102)142)38-74(134)135)114-83(147)54(20-25-68(100)125)112-88(152)60(34-45-11-15-48(122)16-12-45)118-94(158)66(41-77(140)141)121-86(150)57(23-28-73(132)133)111-84(148)55(21-26-71(128)129)113-90(154)62(36-47-42-103-44-105-47)119-82(146)53(10-4-7-32-97)109-93(157)65(40-76(138)139)116-79(143)50(98)19-24-67(99)124/h11-18,42,44,50-66,122-123H,2-10,19-41,43,95-98H2,1H3,(H2,99,124)(H2,100,125)(H2,101,126)(H2,102,142)(H,103,105)(H,104,144)(H,106,127)(H,107,155)(H,108,156)(H,109,157)(H,110,145)(H,111,148)(H,112,152)(H,113,154)(H,114,147)(H,115,149)(H,116,143)(H,117,151)(H,118,158)(H,119,146)(H,120,153)(H,121,150)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key: MJOKHTLVKFIIAW-UCYWEUSVSA-N

Molfile:

 
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155156  1  0
156157  2  0
156158  1  0
M  END

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

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: 2271.36	Molecular Weight (Monoisotopic): 2269.9546	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. 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]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source