(4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-3-amino-1-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxy-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxy-butanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid

ID: ALA5091821

PubChem CID: 166632739

Max Phase: Preclinical

Molecular Formula: C125H172N32O41

Molecular Weight: 2778.93

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O

Standard InChI: InChI=1S/C125H172N32O41/c1-59(2)40-79(111(184)137-62(6)105(178)154-91(55-158)123(196)148-85(46-68-53-134-74-23-15-14-22-72(68)74)117(190)151-87(49-95(129)165)119(192)147-84(45-67-27-31-71(163)32-28-67)116(189)152-89(51-97(131)167)122(195)157-102(63(7)161)103(132)176)143-124(197)92(56-159)156-125(198)93(57-160)155-110(183)76(33-36-94(128)164)140-113(186)83(44-66-25-29-70(162)30-26-66)146-114(187)82(43-65-20-12-9-13-21-65)145-112(185)80(41-60(3)4)142-121(194)90(52-101(174)175)153-109(182)78(35-38-99(170)171)138-104(177)61(5)136-107(180)77(34-37-98(168)169)141-118(191)86(47-69-54-133-58-135-69)149-120(193)88(50-96(130)166)150-115(188)81(42-64-18-10-8-11-19-64)144-108(181)75(24-16-17-39-126)139-106(179)73(127)48-100(172)173/h8-15,18-23,25-32,53-54,58-63,73,75-93,102,134,158-163H,16-17,24,33-52,55-57,126-127H2,1-7H3,(H2,128,164)(H2,129,165)(H2,130,166)(H2,131,167)(H2,132,176)(H,133,135)(H,136,180)(H,137,184)(H,138,177)(H,139,179)(H,140,186)(H,141,191)(H,142,194)(H,143,197)(H,144,181)(H,145,185)(H,146,187)(H,147,192)(H,148,196)(H,149,193)(H,150,188)(H,151,190)(H,152,189)(H,153,182)(H,154,178)(H,155,183)(H,156,198)(H,157,195)(H,168,169)(H,170,171)(H,172,173)(H,174,175)/t61-,62-,63+,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,102-/m0/s1

Standard InChI Key: ATGLTAWWBBIBGJ-YBXQHBQBSA-N

Molfile:

 
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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: 2778.93	Molecular Weight (Monoisotopic): 2777.2358	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