3-[(3S,6S,12S,15S,21S,24S,27S,29S)-6-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]acetyl]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: ALA4790062

PubChem CID: 162670080

Max Phase: Preclinical

Molecular Formula: C66H107FN20O23S

Molecular Weight: 1599.76

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)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=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)C(C)C

Standard InChI: InChI=1S/C66H107FN20O23S/c1-29(2)20-34(68)54(99)83-42(28-111)59(104)80-39(21-30(3)4)58(103)79-38(10-8-18-72-66(70)71)64(109)86-19-9-11-43(86)60(105)84-51(31(5)6)62(107)74-25-46(90)76-35-12-15-45(89)73-24-41(53(69)98)82-56(101)36(13-16-48(92)93)77-47(91)26-75-63(108)52(32(7)88)85-57(102)37(14-17-49(94)95)78-61(106)44-22-33(67)27-87(44)65(110)40(23-50(96)97)81-55(35)100/h29-44,51-52,88,111H,8-28,68H2,1-7H3,(H2,69,98)(H,73,89)(H,74,107)(H,75,108)(H,76,90)(H,77,91)(H,78,106)(H,79,103)(H,80,104)(H,81,100)(H,82,101)(H,83,99)(H,84,105)(H,85,102)(H,92,93)(H,94,95)(H,96,97)(H4,70,71,72)/t32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,51+,52+/m1/s1

Standard InChI Key: HFRLFXSEPWQRGL-HEVODRQGSA-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: 1599.76	Molecular Weight (Monoisotopic): 1598.7523	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