N1-(2-(6-((4-Bromophenyl)thio)-1,3-dioxo-1H-benzo[de]-isoquinolin-2(3H)-yl)ethyl)-N6-(2-(2-(2-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)-adipamide

ID: ALA4580736

Chembl Id: CHEMBL4580736

PubChem CID: 155561528

Max Phase: Preclinical

Molecular Formula: C46H47BrN6O10S

Molecular Weight: 955.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCNC(=O)CCCCC(=O)NCCN4C(=O)c5cccc6c(Sc7ccc(Br)cc7)ccc(c56)C4=O)c3C2=O)C1=O

Standard InChI:  InChI=1S/C46H47BrN6O10S/c1-51-39(56)19-17-35(45(51)60)53-44(59)32-8-5-9-34(41(32)46(53)61)48-21-24-62-26-27-63-25-22-50-38(55)11-3-2-10-37(54)49-20-23-52-42(57)31-7-4-6-30-36(18-16-33(40(30)31)43(52)58)64-29-14-12-28(47)13-15-29/h4-9,12-16,18,35,48H,2-3,10-11,17,19-27H2,1H3,(H,49,54)(H,50,55)

Standard InChI Key:  UXMQLYXTEXQEJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4580736

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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: 955.88

Molecular Weight (Monoisotopic): 954.2258

AlogP: 5.03

#Rotatable Bonds: 21

Polar Surface Area: 200.83

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.92

CX Basic pKa: 1.30

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.07

Np Likeness Score: -0.89

References

1. Wang Z, He N, Guo Z, Niu C, Song T, Guo Y, Cao K, Wang A, Zhu J, Zhang X, Zhang Z..  (2019)  Proteolysis Targeting Chimeras for the Selective Degradation of Mcl-1/Bcl-2 Derived from Nonselective Target Binding Ligands.,  62  (17): [PMID:31389699] [10.1021/acs.jmedchem.9b00919]

Source

Source(1):

• Scientific Literature