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

ID: ALA4795449

Chembl Id: CHEMBL4795449

PubChem CID: 162672785

Max Phase: Preclinical

Molecular Formula: C48H55FN8O8

Molecular Weight: 891.01

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C48H55FN8O8/c1-54-41(59)22-21-39(47(54)64)57-46(63)34-15-12-16-37(43(34)48(57)65)50-23-24-51-40(58)17-8-6-4-2-3-5-7-9-18-42(60)55-25-27-56(28-26-55)45(62)35-29-31(19-20-36(35)49)30-38-32-13-10-11-14-33(32)44(61)53-52-38/h10-16,19-20,29,39,50H,2-9,17-18,21-28,30H2,1H3,(H,51,58)(H,53,61)

Standard InChI Key:  BFHBWQUTCXAXMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4795449

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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: 891.01

Molecular Weight (Monoisotopic): 890.4127

AlogP: 4.81

#Rotatable Bonds: 19

Polar Surface Area: 202.26

Molecular Species: NEUTRAL

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: 1.73

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.09

Np Likeness Score: -1.03

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