((2-(((5S,8S,10aR)-8-(((S)-5-Amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl)carbamoyl)-3-(8-(2-(1-methyl-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: ALA4532980

Chembl Id: CHEMBL4532980

PubChem CID: 155145007

Max Phase: Preclinical

Molecular Formula: C60H64F2N9O12P

Molecular Weight: 1172.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)CCC(N2Cc3c(C#CCCCCCC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6[nH]5)C4)cccc3C2=O)C1=O

Standard InChI:  InChI=1S/C60H64F2N9O12P/c1-68-51(73)29-27-49(59(68)80)70-34-43-36(19-13-20-42(43)57(70)78)14-7-3-2-4-12-21-52(74)69-31-30-41-23-26-48(56(77)65-45(25-28-50(63)72)54(75)67-53(37-15-8-5-9-16-37)38-17-10-6-11-18-38)71(41)58(79)47(35-69)66-55(76)46-33-39-32-40(22-24-44(39)64-46)60(61,62)84(81,82)83/h5-6,8-11,13,15-20,22,24,32-33,41,45,47-49,53,64H,2-4,12,21,23,25-31,34-35H2,1H3,(H2,63,72)(H,65,77)(H,66,76)(H,67,75)(H2,81,82,83)/t41-,45+,47+,48+,49?/m1/s1

Standard InChI Key:  LCEHEBCFBFEIAS-NXYWATGJSA-N

Alternative Forms

1. Parent:

   

   ALA4532980

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1172.19

Molecular Weight (Monoisotopic): 1171.4380

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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]

Source

Source(1):

• Scientific Literature