(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]-18-(carboxymethyl)-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]amino]-5-oxo-pentanoicacid

ID: ALA5271788

Chembl Id: CHEMBL5271788

Max Phase: Preclinical

Molecular Formula: C99H153N21O27

Molecular Weight: 2069.43

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](CC(C)C)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/C99H153N21O27/c1-53(2)43-68(105-58(10)123)87(137)115-75(52-121)92(142)108-64(34-37-76(101)124)84(134)107-65(35-38-78(126)127)86(136)118-81(57(9)122)95(145)114-72(47-59-29-21-20-22-30-59)94(144)120-99(12)41-27-19-17-15-13-14-16-18-26-40-98(11,96(146)116-66(36-39-79(128)129)85(135)109-67(82(103)132)49-77(102)125)119-93(143)71(46-56(7)8)112-88(138)69(44-54(3)4)110-83(133)63(33-25-28-42-100)106-90(140)73(48-60-51-104-62-32-24-23-31-61(60)62)113-89(139)70(45-55(5)6)111-91(141)74(50-80(130)131)117-97(99)147/h14,16,20-24,29-32,51,53-57,63-75,81,104,121-122H,13,15,17-19,25-28,33-50,52,100H2,1-12H3,(H2,101,124)(H2,102,125)(H2,103,132)(H,105,123)(H,106,140)(H,107,134)(H,108,142)(H,109,135)(H,110,133)(H,111,141)(H,112,138)(H,113,139)(H,114,145)(H,115,137)(H,116,146)(H,117,147)(H,118,136)(H,119,143)(H,120,144)(H,126,127)(H,128,129)(H,130,131)/b16-14-/t57-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,81+,98+,99-/m1/s1

Standard InChI Key:  YOLLBQVCQMKTEN-DZKTVICBSA-N

Alternative Forms

1. Parent:

   

   ALA5271788

   ---

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: 2069.43

Molecular Weight (Monoisotopic): 2068.1245

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