(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[(1R)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-amino-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoicacid

ID: ALA5267883

Chembl Id: CHEMBL5267883

Max Phase: Preclinical

Molecular Formula: C97H144N28O24S4

Molecular Weight: 2214.66

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O

Standard InChI:  InChI=1S/C97H144N28O24S4/c1-48(2)34-65(85(138)112-62(27-29-75(100)128)83(136)114-64(79(102)132)39-55-42-105-47-108-55)117-92(145)72(45-152)121-82(135)61(21-14-32-106-97(103)104)110-89(142)69(38-54-41-107-59-19-11-10-18-57(54)59)119-87(140)67(37-53-23-25-56(127)26-24-53)118-93(146)73(46-153)122-86(139)66(35-49(3)4)116-88(141)68(36-52-16-8-7-9-17-52)120-95(148)78(51(6)126)124-84(137)63(28-30-77(130)131)113-94(147)74-22-15-33-125(74)96(149)50(5)109-81(134)60(20-12-13-31-98)111-91(144)71(44-151)123-90(143)70(40-76(101)129)115-80(133)58(99)43-150/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,107,126-127,150-153H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,128)(H2,101,129)(H2,102,132)(H,105,108)(H,109,134)(H,110,142)(H,111,144)(H,112,138)(H,113,147)(H,114,136)(H,115,133)(H,116,141)(H,117,145)(H,118,146)(H,119,140)(H,120,148)(H,121,135)(H,122,139)(H,123,143)(H,124,137)(H,130,131)(H4,103,104,106)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1

Standard InChI Key:  TXOGDBQTSKUJOB-QIEFXISYSA-N

Alternative Forms

1. Parent:

   

   ALA5267883

   ---

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: 2214.66

Molecular Weight (Monoisotopic): 2212.9791

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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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