(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1R)-2-amino-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-14-(3-amino-3-oxo-propyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-17-isobutyl-2,11,20,32-tetramethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-ene-20-carboxamide

ID: ALA5286157

Chembl Id: CHEMBL5286157

Max Phase: Preclinical

Molecular Formula: C90H133N19O20

Molecular Weight: 1801.17

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)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](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C90H133N19O20/c1-48(2)42-66(101-58(13)111)83(124)107-72(57(12)110)86(127)106-69(44-59-30-24-23-25-31-59)85(126)109-90(15)41-29-22-20-18-16-17-19-21-28-40-89(14,87(128)99-55(10)77(118)97-53(8)76(117)96-52(7)75(116)95-51(6)74(115)94-50(5)73(92)114)108-84(125)67(43-49(3)4)104-80(121)65(38-39-71(91)113)102-78(119)54(9)98-81(122)70(46-61-47-93-64-33-27-26-32-63(61)64)105-82(123)68(45-60-34-36-62(112)37-35-60)103-79(120)56(11)100-88(90)129/h17,19,23-27,30-37,47-57,65-70,72,93,110,112H,16,18,20-22,28-29,38-46H2,1-15H3,(H2,91,113)(H2,92,114)(H,94,115)(H,95,116)(H,96,117)(H,97,118)(H,98,122)(H,99,128)(H,100,129)(H,101,111)(H,102,119)(H,103,120)(H,104,121)(H,105,123)(H,106,127)(H,107,124)(H,108,125)(H,109,126)/b19-17+/t50-,51+,52+,53+,54+,55+,56+,57-,65+,66+,67+,68+,69+,70+,72+,89+,90-/m1/s1

Standard InChI Key:  HZZIKEHDARTUPE-PUZYHYNUSA-N

Alternative Forms

1. Parent:

   

   ALA5286157

   ---

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: 1801.17

Molecular Weight (Monoisotopic): 1799.9974

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. 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