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

ID: ALA4791221

PubChem CID: 162671770

Max Phase: Preclinical

Molecular Formula: C56H76N10O17

Molecular Weight: 1161.28

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](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)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/C56H76N10O17/c1-29(2)22-39(49(57)76)62-53(80)41(25-33-12-8-7-9-13-33)63-50(77)37(18-20-45(70)71)60-44(69)28-58-56(83)48(31(5)67)66-55(82)42(26-34-16-17-35-14-10-11-15-36(35)24-34)64-51(78)38(19-21-46(72)73)61-54(81)43(27-47(74)75)65-52(79)40(23-30(3)4)59-32(6)68/h7-17,24,29-31,37-43,48,67H,18-23,25-28H2,1-6H3,(H2,57,76)(H,58,83)(H,59,68)(H,60,69)(H,61,81)(H,62,80)(H,63,77)(H,64,78)(H,65,79)(H,66,82)(H,70,71)(H,72,73)(H,74,75)/t31-,37+,38+,39+,40+,41+,42+,43+,48+/m1/s1

Standard InChI Key: QZZHSKRXZXPYML-NVQHVLMFSA-N

Molfile:

 
     RDKit          2D

 83 85  0  0  0  0  0  0  0  0999 V2000
    4.3914  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150  -22.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032  -21.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795  -22.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677  -23.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464  -22.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346  -23.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819  -22.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701  -21.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7938  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5056  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2174  -22.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5056  -23.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9251  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6370  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3488  -22.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6370  -21.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0607  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7725  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4843  -22.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7725  -23.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1962  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9080  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6157  -22.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9080  -21.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914  -23.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032  -24.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032  -24.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150  -23.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269  -21.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346  -21.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346  -20.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464  -21.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7938  -21.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5056  -21.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9251  -23.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2174  -24.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6370  -24.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1962  -23.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9080  -24.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9080  -24.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6157  -25.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1962  -25.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3275  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7512  -22.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394  -23.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4630  -22.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1749  -22.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8867  -22.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1749  -21.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4630  -23.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3275  -21.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394  -21.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1749  -24.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1749  -24.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8867  -23.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7499  -21.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4613  -21.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4617  -20.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7449  -20.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0365  -20.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583  -23.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505  -24.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505  -24.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428  -25.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583  -25.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191  -21.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9304  -21.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5026  -20.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2110  -20.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9256  -20.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352  -20.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6314  -19.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9121  -18.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055  -19.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 19  1  6
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  1 33  1  6
 33 34  1  0
 34 35  1  0
 34 36  1  0
  9 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 17 41  1  1
 41 42  1  0
 21 43  1  0
 43 44  1  0
 43 45  1  6
 29 46  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 31 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 55 59  1  6
 51 60  1  1
 60 61  1  0
 59 62  1  0
 62 63  1  0
 62 64  1  0
 61 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 61  1  0
 13 70  1  6
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  0
 42 75  2  0
 75 76  1  0
 76 79  2  0
 78 77  2  0
 77 42  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 78  1  0
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: 1161.28	Molecular Weight (Monoisotopic): 1160.5390	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