((2-(((5S,8S,10aR)-8-(((S)-5-Amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl)carbamoyl)-3-(8-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)oct-7-ynoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl)carbamoyl)-1H-indol-5-yl)difluoromethyl)phosphonic acid

ID: ALA4452527

Chembl Id: CHEMBL4452527

PubChem CID: 139600321

Max Phase: Preclinical

Molecular Formula: C59H62F2N9O12P

Molecular Weight: 1158.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C59H62F2N9O12P/c60-59(61,83(80,81)82)39-21-23-43-38(31-39)32-45(63-43)54(75)65-46-34-68(51(73)20-11-3-1-2-6-13-35-18-12-19-41-42(35)33-69(57(41)78)47-26-28-50(72)66-55(47)76)30-29-40-22-25-48(70(40)58(46)79)56(77)64-44(24-27-49(62)71)53(74)67-52(36-14-7-4-8-15-36)37-16-9-5-10-17-37/h4-5,7-10,12,14-19,21,23,31-32,40,44,46-48,52,63H,1-3,11,20,22,24-30,33-34H2,(H2,62,71)(H,64,77)(H,65,75)(H,67,74)(H,66,72,76)(H2,80,81,82)/t40-,44+,46+,47?,48+/m1/s1

Standard InChI Key:  JKCSCHXVWPSGBG-OPKPGBGESA-N

Alternative Forms

1. Parent:

   

   ALA4452527

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1158.17

Molecular Weight (Monoisotopic): 1157.4224

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References

1. Zhou H, Bai L, Xu R, Zhao Y, Chen J, McEachern D, Chinnaswamy K, Wen B, Dai L, Kumar P, Yang CY, Liu Z, Wang M, Liu L, Meagher JL, Yi H, Sun D, Stuckey JA, Wang S..  (2019)  Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein.,  62  (24): [PMID:31747516] [10.1021/acs.jmedchem.9b01530]

2. Zhou H,Bai L,Xu R,McEachern D,Chinnaswamy K,Li R,Wen B,Wang M,Yang CY,Meagher JL,Sun D,Stuckey JA,Wang S.  (2021)  SD-91 as A Potent and Selective STAT3 Degrader Capable of Achieving Complete and Long-Lasting Tumor Regression.,  12  (6.0): [PMID:34141084] [10.1021/acsmedchemlett.1c00155]

3. Gopalsamy A..  (2022)  Selectivity through Targeted Protein Degradation (TPD).,  65  (12.0): [PMID:35658428] [10.1021/acs.jmedchem.2c00397]

4. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source

Source(1):

• Scientific Literature