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

ID: ALA4788751

Chembl Id: CHEMBL4788751

PubChem CID: 162668632

Max Phase: Preclinical

Molecular Formula: C58H74FN9O8S

Molecular Weight: 1076.35

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C58H74FN9O8S/c1-38-52(77-37-62-38)41-24-21-39(22-25-41)35-61-55(74)48-34-42(69)36-68(48)57(76)53(58(2,3)4)63-50(71)19-15-27-60-49(70)18-11-9-7-5-6-8-10-12-20-51(72)66-28-30-67(31-29-66)56(75)45-32-40(23-26-46(45)59)33-47-43-16-13-14-17-44(43)54(73)65-64-47/h13-14,16-17,21-26,32,37,42,48,53,69H,5-12,15,18-20,27-31,33-36H2,1-4H3,(H,60,70)(H,61,74)(H,63,71)(H,65,73)/t42-,48+,53-/m1/s1

Standard InChI Key:  VYCNLFMCPKZXRR-UBSCPIRJSA-N

Alternative Forms

1. Parent:

   

   ALA4788751

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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: 1076.35

Molecular Weight (Monoisotopic): 1075.5365

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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