4-((5-(4-((3-Benzyl-9-methyl-4H,6H-thieno[2,3-e][1,2,4]triazolo-[3,4-c][1,4]oxazepin-2-yl)ethynyl)-1H-pyrazol-1-yl)pentyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA4546160

Chembl Id: CHEMBL4546160

PubChem CID: 155553310

Max Phase: Preclinical

Molecular Formula: C39H36N8O5S

Molecular Weight: 728.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc2n1Cc1sc(C#Cc3cnn(CCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2

Standard InChI:  InChI=1S/C39H36N8O5S/c1-24-43-44-33-23-52-36-28(19-25-9-4-2-5-10-25)31(53-32(36)22-46(24)33)15-13-26-20-41-45(21-26)18-7-3-6-17-40-29-12-8-11-27-35(29)39(51)47(38(27)50)30-14-16-34(48)42-37(30)49/h2,4-5,8-12,20-21,30,40H,3,6-7,14,16-19,22-23H2,1H3,(H,42,48,49)

Standard InChI Key:  CHKQAJSLHRGWNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4546160

   ---

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: 728.83

Molecular Weight (Monoisotopic): 728.2529

AlogP: 4.46

#Rotatable Bonds: 10

Polar Surface Area: 153.34

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 2.63

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: -0.86

References

1. Qin C, Hu Y, Zhou B, Fernandez-Salas E, Yang CY, Liu L, McEachern D, Przybranowski S, Wang M, Stuckey J, Meagher J, Bai L, Chen Z, Lin M, Yang J, Ziazadeh DN, Xu F, Hu J, Xiang W, Huang L, Li S, Wen B, Sun D, Wang S..  (2018)  Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression.,  61  (15): [PMID:30019901] [10.1021/acs.jmedchem.8b00506]

Source

Source(1):

• Scientific Literature