2-((S)-2-((S)-1-((S)-1-((S)-5-amino-2-(2-((S)-2-((S)-1-((S)-5-amino-2-(2-((S)-1-((S)-2-((S)-4-methyl-2-((S)-3-methyl-2-((S)-pyrrolidine-2-carboxamido)butanamido)pentanamido)-3-phenylpropanoyl)pyrrolidine-2-carboxamido)acetamido)-5-oxopentanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)acetamido)-5-oxopentanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)-4-methylpentanamido)acetic acid

ID: ALA5208013

Chembl Id: CHEMBL5208013

PubChem CID: 72200838

Max Phase: Preclinical

Molecular Formula: C76H111N17O18

Molecular Weight: 1550.82

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C76H111N17O18/c1-43(2)36-51(65(100)82-42-63(98)99)85-71(106)57-25-16-34-92(57)76(111)58-26-17-35-93(58)74(109)50(28-30-60(78)95)84-61(96)40-80-66(101)53(38-46-18-9-7-10-19-46)86-70(105)56-24-15-33-91(56)73(108)49(27-29-59(77)94)83-62(97)41-81-69(104)55-23-14-32-90(55)75(110)54(39-47-20-11-8-12-21-47)88-68(103)52(37-44(3)4)87-72(107)64(45(5)6)89-67(102)48-22-13-31-79-48/h7-12,18-21,43-45,48-58,64,79H,13-17,22-42H2,1-6H3,(H2,77,94)(H2,78,95)(H,80,101)(H,81,104)(H,82,100)(H,83,97)(H,84,96)(H,85,106)(H,86,105)(H,87,107)(H,88,103)(H,89,102)(H,98,99)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1

Standard InChI Key:  XKZOMGAAUPUXSS-HBQBBNSBSA-N

Alternative Forms

1. Parent:

   

   ALA5208013

   2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]a

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1550.82

Molecular Weight (Monoisotopic): 1549.8293

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References

1. Zhang X, Sun L, Meuser ME, Zalloum WA, Xu S, Huang T, Cherukupalli S, Jiang X, Ding X, Tao Y, Kang D, De Clercq E, Pannecouque C, Dick A, Cocklin S, Liu X, Zhan P..  (2021)  Design, synthesis, and mechanism study of dimerized phenylalanine derivatives as novel HIV-1 capsid inhibitors.,  226  [PMID:34592608] [10.1016/j.ejmech.2021.113848]

Source

Source(1):

• Scientific Literature