N-(2-(6-(4-bromophenylthio)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-4-tert-butylbenzamide

ID: ALA4530348

Chembl Id: CHEMBL4530348

PubChem CID: 145712375

Max Phase: Preclinical

Molecular Formula: C31H27BrN2O3S

Molecular Weight: 587.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)NCCN2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)cc1

Standard InChI:  InChI=1S/C31H27BrN2O3S/c1-31(2,3)20-9-7-19(8-10-20)28(35)33-17-18-34-29(36)24-6-4-5-23-26(16-15-25(27(23)24)30(34)37)38-22-13-11-21(32)12-14-22/h4-16H,17-18H2,1-3H3,(H,33,35)

Standard InChI Key:  FDTLPRMIVMUNSD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4530348

   ---

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: 587.54

Molecular Weight (Monoisotopic): 586.0926

AlogP: 7.08

#Rotatable Bonds: 6

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.29

CX LogD: 7.29

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.29

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]

2. Liu T, Wu Z, He Y, Xiao Y, Xia C..  (2020)  Single and dual target inhibitors based on Bcl-2: Promising anti-tumor agents for cancer therapy.,  201  [PMID:32563811] [10.1016/j.ejmech.2020.112446]

Source

Source(1):

• Scientific Literature