3-[(3S,6S,12S,15S,21S,24S,27S,29S)-6-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-12-carbamoyl-24-(2-carboxyethyl)-3-(carboxymethyl)-29-fluoro-21-[(1R)-1-hydroxyethyl]-2,5,9,14,17,20,23,26-octaoxo-1,4,10,13,16,19,22,25-octazabicyclo[25.3.0]triacontan-15-yl]propanoic acid

ID: ALA4781886

PubChem CID: 162664840

Max Phase: Preclinical

Molecular Formula: C137H215FN44O35S

Molecular Weight: 3089.56

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O

Standard InChI: InChI=1S/C137H215FN44O35S/c1-7-70(3)109(180-124(207)90(41-46-102(145)185)162-113(196)79(143)31-24-55-154-135(148)149)132(215)172-85(37-19-23-54-142)123(206)179-110(71(4)8-2)133(216)176-96(61-75-66-158-81-33-15-13-30-78(75)81)128(211)173-94(59-73-27-10-9-11-28-73)126(209)169-89(40-45-101(144)184)120(203)175-97(63-103(146)186)129(212)167-87(39-26-57-156-137(152)153)116(199)165-86(38-25-56-155-136(150)151)117(200)170-93(50-58-218-6)122(205)164-84(36-18-22-53-141)118(201)174-95(60-74-65-157-80-32-14-12-29-77(74)80)127(210)166-83(35-17-21-52-140)114(197)163-82(34-16-20-51-139)115(198)168-91-42-47-104(187)159-67-99(112(147)195)178-119(202)88(43-48-106(189)190)161-105(188)68-160-131(214)111(72(5)183)181-125(208)92(44-49-107(191)192)171-130(213)100-62-76(138)69-182(100)134(217)98(64-108(193)194)177-121(91)204/h9-15,27-30,32-33,65-66,70-72,76,79,82-100,109-111,157-158,183H,7-8,16-26,31,34-64,67-69,139-143H2,1-6H3,(H2,144,184)(H2,145,185)(H2,146,186)(H2,147,195)(H,159,187)(H,160,214)(H,161,188)(H,162,196)(H,163,197)(H,164,205)(H,165,199)(H,166,210)(H,167,212)(H,168,198)(H,169,209)(H,170,200)(H,171,213)(H,172,215)(H,173,211)(H,174,201)(H,175,203)(H,176,216)(H,177,204)(H,178,202)(H,179,206)(H,180,207)(H,181,208)(H,189,190)(H,191,192)(H,193,194)(H4,148,149,154)(H4,150,151,155)(H4,152,153,156)/t70-,71-,72+,76-,79-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,109-,110-,111-/m0/s1

Standard InChI Key: JPCYMTZLLNGVCP-SWBKTXRISA-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: 3089.56	Molecular Weight (Monoisotopic): 3087.6101	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. Colarusso S,De Simone D,Frattarelli T,Andreini M,Cerretani M,Missineo A,Moretti D,Tambone S,Kempf G,Augustin M,Steinbacher S,Munoz-Sanjuan I,Park L,Summa V,Tomei L,Bresciani A,Dominguez C,Toledo-Sherman L,Bianchi E. (2020) Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction., 28 (21.0): [PMID:33065433] [10.1016/j.bmc.2020.115738]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source