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

ID: ALA4755195

Chembl Id: CHEMBL4755195

PubChem CID: 162654842

Max Phase: Preclinical

Molecular Formula: C56H70FN9O8S

Molecular Weight: 1048.30

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C56H70FN9O8S/c1-36-50(75-35-60-36)39-22-19-37(20-23-39)32-59-53(72)46-31-40(67)34-66(46)55(74)51(56(2,3)4)61-48(69)33-58-47(68)17-11-9-7-5-6-8-10-12-18-49(70)64-25-27-65(28-26-64)54(73)43-29-38(21-24-44(43)57)30-45-41-15-13-14-16-42(41)52(71)63-62-45/h13-16,19-24,29,35,40,46,51,67H,5-12,17-18,25-28,30-34H2,1-4H3,(H,58,68)(H,59,72)(H,61,69)(H,63,71)/t40-,46+,51-/m1/s1

Standard InChI Key:  VDMFUELIRGBPHD-DEYDXPIJSA-N

Alternative Forms

1. Parent:

   

   ALA4755195

   ---

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: 1048.30

Molecular Weight (Monoisotopic): 1047.5052

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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