2-((11-(4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-11-oxoundecyl)amino)-N-(2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)acetamide

ID: ALA5192079

Chembl Id: CHEMBL5192079

PubChem CID: 168284563

Max Phase: Preclinical

Molecular Formula: C47H53FN8O8

Molecular Weight: 876.99

Names and Identifiers

Canonical SMILES:  CN1C(=O)CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C1=O

Standard InChI:  InChI=1S/C47H53FN8O8/c1-53-40(58)21-20-38(46(53)63)56-45(62)33-15-12-16-36(42(33)47(56)64)50-39(57)29-49-22-11-7-5-3-2-4-6-8-17-41(59)54-23-25-55(26-24-54)44(61)34-27-30(18-19-35(34)48)28-37-31-13-9-10-14-32(31)43(60)52-51-37/h9-10,12-16,18-19,27,38,49H,2-8,11,17,20-26,28-29H2,1H3,(H,50,57)(H,52,60)

Standard InChI Key:  USHSLXRCQBAUIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192079

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

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: 4.42

#Rotatable Bonds: 18

Polar Surface Area: 202.26

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: 8.63

CX LogP: 3.96

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.09

Np Likeness Score: -1.09

References

1. 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