(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-5-[[(1S,2R)-1-[[2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid

ID: ALA4790743

PubChem CID: 162671613

Max Phase: Preclinical

Molecular Formula: C52H74N10O18

Molecular Weight: 1127.22

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(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)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/C52H74N10O18/c1-26(2)20-35(45(53)73)59-50(78)38(22-30-10-8-7-9-11-30)60-49(77)37(23-31-12-14-32(65)15-13-31)56-40(66)25-54-52(80)44(28(5)63)62-47(75)34(17-19-42(69)70)57-46(74)33(16-18-41(67)68)58-51(79)39(24-43(71)72)61-48(76)36(21-27(3)4)55-29(6)64/h7-15,26-28,33-39,44,63,65H,16-25H2,1-6H3,(H2,53,73)(H,54,80)(H,55,64)(H,56,66)(H,57,74)(H,58,79)(H,59,78)(H,60,77)(H,61,76)(H,62,75)(H,67,68)(H,69,70)(H,71,72)/t28-,33+,34+,35+,36+,37+,38+,39+,44+/m1/s1

Standard InChI Key: ULETYQCOCNMJNZ-JYOBDFOLSA-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: 1127.22	Molecular Weight (Monoisotopic): 1126.5183	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