(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-2-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-9-(4-aminobutyl)-33-[[(1S)-1-[[(1S)-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-(2-carboxyethyl)-18-(carboxymethyl)-12-(1H-indol-3-ylmethyl)-6,15-diisobutyl-21,33-dimethyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoicacid

ID: ALA5283428

Chembl Id: CHEMBL5283428

Max Phase: Preclinical

Molecular Formula: C98H149N21O29

Molecular Weight: 2085.39

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C98H149N21O29/c1-52(2)43-67(104-56(8)122)86(138)114-73(51-120)91(143)107-62(32-36-74(100)123)83(135)106-63(33-37-76(125)126)85(137)117-80(55(7)121)94(146)113-70(46-57-27-19-18-20-28-57)93(145)119-98(10)41-25-17-15-13-11-12-14-16-24-40-97(9,95(147)115-64(34-38-77(127)128)84(136)109-66(81(102)133)48-75(101)124)118-92(144)65(35-39-78(129)130)108-87(139)68(44-53(3)4)110-82(134)61(31-23-26-42-99)105-89(141)71(47-58-50-103-60-30-22-21-29-59(58)60)112-88(140)69(45-54(5)6)111-90(142)72(49-79(131)132)116-96(98)148/h12,14,18-22,27-30,50,52-55,61-73,80,103,120-121H,11,13,15-17,23-26,31-49,51,99H2,1-10H3,(H2,100,123)(H2,101,124)(H2,102,133)(H,104,122)(H,105,141)(H,106,135)(H,107,143)(H,108,139)(H,109,136)(H,110,134)(H,111,142)(H,112,140)(H,113,146)(H,114,138)(H,115,147)(H,116,148)(H,117,137)(H,118,144)(H,119,145)(H,125,126)(H,127,128)(H,129,130)(H,131,132)/b14-12-/t55-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,80+,97+,98-/m1/s1

Standard InChI Key:  SOTXVDFJHYKWOG-NJUAEABQSA-N

Alternative Forms

1. Parent:

   

   ALA5283428

   ---

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: 2085.39

Molecular Weight (Monoisotopic): 2084.0830

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CX Basic pKa: ┄

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References

1. Zhang S, Lou J, Li Y, Zhou F, Yan Z, Lyu X, Zhao Y..  (2021)  Recent Progress and Clinical Development of Inhibitors that Block MDM4/p53 Protein-Protein Interactions.,  64  (15.0): [PMID:34286973] [10.1021/acs.jmedchem.1c00940]

Source

Source(1):

• Scientific Literature