N-(2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)-amino)ethyl)-12-(4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-12-oxododecanamide

ID: ALA4783227

Chembl Id: CHEMBL4783227

PubChem CID: 162664494

Max Phase: Preclinical

Molecular Formula: C47H53FN8O8

Molecular Weight: 876.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C47H53FN8O8/c48-35-19-18-30(29-37-31-12-9-10-13-32(31)43(60)53-52-37)28-34(35)45(62)55-26-24-54(25-27-55)41(59)17-8-6-4-2-1-3-5-7-16-39(57)50-23-22-49-36-15-11-14-33-42(36)47(64)56(46(33)63)38-20-21-40(58)51-44(38)61/h9-15,18-19,28,38,49H,1-8,16-17,20-27,29H2,(H,50,57)(H,53,60)(H,51,58,61)

Standard InChI Key:  HPBWDZVXFSTVMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783227

   ---

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: 876.99

Molecular Weight (Monoisotopic): 876.3970

AlogP: 4.47

#Rotatable Bonds: 19

Polar Surface Area: 211.05

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.95

CX Basic pKa: 1.73

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: -1.00

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]

2. Pu C, Wang S, Luo D, Liu Y, Ma X, Zhang H, Yu S, Lan S, Huang Q, Deng R, He X, Li R..  (2022)  Synthesis and biological evaluation of a tumor-selective degrader of PARP1.,  69  [PMID:35780655] [10.1016/j.bmc.2022.116908]

Source

Source(1):

• Scientific Literature