(2S)-2-acetamido-N-[(1S)-2-[[(1S)-4-amino-1-[[(1S)-4-amino-1-[[(1S,2R)-1-[[(1S)-2-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(1S)-4-amino-1-[[(1S)-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]-18-(2-amino-2-oxo-ethyl)-9-(3-guanidinopropyl)-12-(1H-indol-3-ylmethyl)-3,6,15-triisobutyl-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]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]pentanediamide

ID: ALA5275075

Chembl Id: CHEMBL5275075

Max Phase: Preclinical

Molecular Formula: C98H153N27O25

Molecular Weight: 2109.47

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=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(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C98H153N27O25/c1-51(2)42-66-86(141)117-68(44-53(5)6)91(146)124-97(9,94(149)121-64(34-38-76(102)132)84(139)114-65(80(105)135)47-77(103)133)39-23-16-14-12-11-13-15-17-24-40-98(10,95(150)122-71(48-78(104)134)89(144)116-67(43-52(3)4)87(142)118-70(46-57-49-109-59-29-22-21-28-58(57)59)88(143)111-60(81(136)115-66)30-25-41-108-96(106)107)125-92(147)69(45-56-26-19-18-20-27-56)119-93(148)79(54(7)127)123-85(140)63(33-37-75(101)131)112-83(138)62(32-36-74(100)130)113-90(145)72(50-126)120-82(137)61(110-55(8)128)31-35-73(99)129/h12,14,18-22,26-29,49,51-54,60-72,79,109,126-127H,11,13,15-17,23-25,30-48,50H2,1-10H3,(H2,99,129)(H2,100,130)(H2,101,131)(H2,102,132)(H2,103,133)(H2,104,134)(H2,105,135)(H,110,128)(H,111,143)(H,112,138)(H,113,145)(H,114,139)(H,115,136)(H,116,144)(H,117,141)(H,118,142)(H,119,148)(H,120,137)(H,121,149)(H,122,150)(H,123,140)(H,124,146)(H,125,147)(H4,106,107,108)/b14-12-/t54-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,79+,97+,98-/m1/s1

Standard InChI Key:  DFSDBFJUWANYES-UBWKHRTASA-N

Alternative Forms

1. Parent:

   

   ALA5275075

   ---

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: 2109.47

Molecular Weight (Monoisotopic): 2108.1531

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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