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

ID: ALA5081268

PubChem CID: 166629100

Max Phase: Preclinical

Molecular Formula: C133H194N32O41

Molecular Weight: 2897.20

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

Standard InChI: InChI=1S/C133H194N32O41/c1-11-68(7)107(139)130(203)153-86(41-49-102(174)175)116(189)148-85(40-48-101(172)173)115(188)147-82(37-45-98(136)169)113(186)144-70(9)112(185)145-81(32-22-24-54-135)120(193)165-110(71(10)167)133(206)161-92(57-73-27-17-14-18-28-73)125(198)155-90(55-66(3)4)123(196)159-96(61-106(182)183)129(202)146-80(31-21-23-53-134)114(187)156-91(56-72-25-15-13-16-26-72)124(197)150-83(38-46-99(137)170)118(191)158-95(60-76-63-141-65-143-76)128(201)152-88(43-51-104(178)179)121(194)163-108(67(5)6)131(204)154-87(42-50-103(176)177)117(190)149-89(44-52-105(180)181)122(195)164-109(69(8)12-2)132(205)160-93(58-74-33-35-77(168)36-34-74)126(199)157-94(59-75-62-142-79-30-20-19-29-78(75)79)127(200)151-84(39-47-100(138)171)119(192)162-97(64-166)111(140)184/h13-20,25-30,33-36,62-63,65-71,80-97,107-110,142,166-168H,11-12,21-24,31-32,37-61,64,134-135,139H2,1-10H3,(H2,136,169)(H2,137,170)(H2,138,171)(H2,140,184)(H,141,143)(H,144,186)(H,145,185)(H,146,202)(H,147,188)(H,148,189)(H,149,190)(H,150,197)(H,151,200)(H,152,201)(H,153,203)(H,154,204)(H,155,198)(H,156,187)(H,157,199)(H,158,191)(H,159,196)(H,160,205)(H,161,206)(H,162,192)(H,163,194)(H,164,195)(H,165,193)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/t68-,69-,70-,71+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-,109-,110-/m0/s1

Standard InChI Key: FHZMGDRRFKAEAL-RMUJJQMASA-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: 2897.20	Molecular Weight (Monoisotopic): 2895.4079	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