(4S)-4-[[(2S,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-guanidino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]-4-fluoro-pyrrolidine-2-carbonyl]amino]-5-[[(1S,2R)-1-[[2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid

ID: ALA4756985

PubChem CID: 162657173

Max Phase: Preclinical

Molecular Formula: C119H186F3N29O27

Molecular Weight: 2511.97

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](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O

Standard InChI: InChI=1S/C119H186F3N29O27/c1-18-67(16)97(149-113(174)86(48-66(14)15)140-101(162)75-32-25-39-129-75)116(177)147-85(47-65(12)13)108(169)143-82(44-62(6)7)106(167)137-77(34-27-41-131-119(127)128)102(163)141-83(45-63(8)9)107(168)142-81(43-61(4)5)105(166)136-76(33-26-40-130-118(125)126)100(161)132-57-93(154)134-78(35-37-92(123)153)103(164)145-89(52-70-30-23-20-24-31-70)112(173)144-84(46-64(10)11)109(170)148-90(56-96(158)159)117(178)151-59-74(122)55-91(151)114(175)138-79(36-38-95(156)157)104(165)150-98(68(17)152)115(176)133-58-94(155)135-87(53-71-49-72(120)54-73(121)50-71)110(171)146-88(51-69-28-21-19-22-29-69)111(172)139-80(99(124)160)42-60(2)3/h19-24,28-31,49-50,54,60-68,74-91,97-98,129,152H,18,25-27,32-48,51-53,55-59H2,1-17H3,(H2,123,153)(H2,124,160)(H,132,161)(H,133,176)(H,134,154)(H,135,155)(H,136,166)(H,137,167)(H,138,175)(H,139,172)(H,140,162)(H,141,163)(H,142,168)(H,143,169)(H,144,173)(H,145,164)(H,146,171)(H,147,177)(H,148,170)(H,149,174)(H,150,165)(H,156,157)(H,158,159)(H4,125,126,130)(H4,127,128,131)/t67-,68+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-/m0/s1

Standard InChI Key: ALEVCELPGHXRDW-UVPBPYPFSA-N

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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: 2511.97	Molecular Weight (Monoisotopic): 2510.4025	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