(2S,4R)-1-((S)-2-(6-(12-(4-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-12-oxododecanamido)hexanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4750951

Chembl Id: CHEMBL4750951

PubChem CID: 162652109

Max Phase: Preclinical

Molecular Formula: C60H78FN9O8S

Molecular Weight: 1104.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCCCCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C60H78FN9O8S/c1-40-54(79-39-64-40)43-26-23-41(24-27-43)37-63-57(76)50-36-44(71)38-70(50)59(78)55(60(2,3)4)65-52(73)21-13-11-17-29-62-51(72)20-12-9-7-5-6-8-10-14-22-53(74)68-30-32-69(33-31-68)58(77)47-34-42(25-28-48(47)61)35-49-45-18-15-16-19-46(45)56(75)67-66-49/h15-16,18-19,23-28,34,39,44,50,55,71H,5-14,17,20-22,29-33,35-38H2,1-4H3,(H,62,72)(H,63,76)(H,65,73)(H,67,75)/t44-,50+,55-/m1/s1

Standard InChI Key:  BLRXMETYTMSLHB-SJZQNCIOSA-N

Alternative Forms

1. Parent:

   

   ALA4750951

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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: 1104.40

Molecular Weight (Monoisotopic): 1103.5678

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References

1. Cao C,Yang J,Chen Y,Zhou P,Wang Y,Du W,Zhao L,Chen Y.  (2020)  Discovery of SK-575 as a Highly Potent and Efficacious Proteolysis-Targeting Chimera Degrader of PARP1 for Treating Cancers.,  63  (19): [PMID:32924477] [10.1021/acs.jmedchem.0c00821]

Source

Source(1):

• Scientific Literature