3-((6-((4-Bromophenyl)thio)-2-cyano-1-oxo-1H-phenalen-3-yl)-amino)-N-(6-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)-amino)hexyl)propanamide

ID: ALA4533471

Chembl Id: CHEMBL4533471

PubChem CID: 155547389

Max Phase: Preclinical

Molecular Formula: C42H37BrN6O6S

Molecular Weight: 833.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC1=C(NCCC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O

Standard InChI:  InChI=1S/C42H37BrN6O6S/c43-24-11-13-25(14-12-24)56-33-17-15-27-36-26(33)7-5-8-28(36)39(52)30(23-44)38(27)47-22-19-34(50)46-21-4-2-1-3-20-45-31-10-6-9-29-37(31)42(55)49(41(29)54)32-16-18-35(51)48-40(32)53/h5-15,17,32,45,47H,1-4,16,18-22H2,(H,46,50)(H,48,51,53)

Standard InChI Key:  BFASFHPRUZXSSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4533471

   ---

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: 833.77

Molecular Weight (Monoisotopic): 832.1679

AlogP: 6.35

#Rotatable Bonds: 15

Polar Surface Area: 177.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 2.17

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: -0.77

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