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

ID: ALA5186485

Chembl Id: CHEMBL5186485

PubChem CID: 168279253

Max Phase: Preclinical

Molecular Formula: C46H51FN8O8

Molecular Weight: 862.96

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C46H51FN8O8/c47-34-18-17-29(27-36-30-12-8-9-13-31(30)42(59)52-51-36)26-33(34)44(61)54-24-22-53(23-25-54)40(58)16-7-5-3-1-2-4-6-10-21-48-28-39(57)49-35-15-11-14-32-41(35)46(63)55(45(32)62)37-19-20-38(56)50-43(37)60/h8-9,11-15,17-18,26,37,48H,1-7,10,16,19-25,27-28H2,(H,49,57)(H,52,59)(H,50,56,60)

Standard InChI Key:  XWKNVYAPUMCWRU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186485

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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: 862.96

Molecular Weight (Monoisotopic): 862.3814

AlogP: 4.08

#Rotatable Bonds: 18

Polar Surface Area: 211.05

Molecular Species: BASE

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: 8.63

CX LogP: 3.74

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: -1.06

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