(S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carboxy-1-oxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-4-((E)-3,4-dimethoxybenzylideneaminooxy)pyrrolidin-1-yl)-5-oxopentanoic acid

ID: ALA1946129

PubChem CID: 57397840

Max Phase: Preclinical

Molecular Formula: C53H75N11O20

Molecular Weight: 1186.24

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/O[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O)N(C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(C)=O)C2)cc1OC

Standard InChI:  InChI=1S/C53H75N11O20/c1-27(51(79)63-22-8-11-37(63)53(81)62-21-7-10-36(62)48(76)58-33(14-18-42(69)70)46(74)57-32(45(54)73)13-17-41(67)68)56-50(78)44(28(2)65)60-49(77)38-24-31(84-55-25-30-12-16-39(82-4)40(23-30)83-5)26-64(38)52(80)34(15-19-43(71)72)59-47(75)35-9-6-20-61(35)29(3)66/h12,16,23,25,27-28,31-38,44,65H,6-11,13-15,17-22,24,26H2,1-5H3,(H2,54,73)(H,56,78)(H,57,74)(H,58,76)(H,59,75)(H,60,77)(H,67,68)(H,69,70)(H,71,72)/b55-25+/t27-,28+,31+,32-,33-,34-,35-,36-,37-,38-,44-/m0/s1

Standard InChI Key:  MJZZLWSKBXDTGS-KAXZWBJDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1946129

   (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]-4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1186.24

Molecular Weight (Monoisotopic): 1185.5190

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. Kim SE, Liu F, Im YJ, Stephen AG, Fivash MJ, Waheed AA, Freed EO, Fisher RJ, Hurley JH, Burke TR..  (2011)  Elucidation of New Binding Interactions with the Tumor Susceptibility Gene 101 (Tsg101) Protein Using Modified HIV-1 Gag-p6 Derived Peptide Ligands.,  2  (5): [PMID:21643473] [10.1021/ml1002579]

Source

Source(1):

• Scientific Literature