4-(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)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA4529557

Chembl Id: CHEMBL4529557

PubChem CID: 155545605

Max Phase: Preclinical

Molecular Formula: C34H25N7O5S

Molecular Weight: 643.69

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nnc2n1Cc1sc(C#Cc3cnn(-c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2

Standard InChI:  InChI=1S/C34H25N7O5S/c1-19-37-38-28-18-46-31-23(14-20-6-3-2-4-7-20)26(47-27(31)17-39(19)28)12-10-21-15-35-40(16-21)24-9-5-8-22-30(24)34(45)41(33(22)44)25-11-13-29(42)36-32(25)43/h2-9,15-16,25H,11,13-14,17-18H2,1H3,(H,36,42,43)

Standard InChI Key:  UAUSLJURIDWQMO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4529557

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Associated Targets(Human)

MV4-11 (7307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MOLM-13 (2241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RS4-11 (1012 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD2 Tchem Cereblon/Cullin-4A/Bromodomain-containing protein 2 (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD3 Tchem Cereblon/Cullin-4A/Bromodomain-containing protein 3 (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD4 Tchem Cereblon/Cullin-4A/Bromodomain-containing protein 4 (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 643.69Molecular Weight (Monoisotopic): 643.1638AlogP: 3.17#Rotatable Bonds: 4
Polar Surface Area: 141.31Molecular Species: NEUTRALHBA: 11HBD: 1
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59CX Basic pKa: 2.18CX LogP: 3.02CX LogD: 3.02
Aromatic Rings: 5Heavy Atoms: 47QED Weighted: 0.23Np Likeness Score: -0.75

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