ID: ALA4469991

Max Phase: Preclinical

Molecular Formula: C35H27N7O6S

Molecular Weight: 673.71

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1nnc2n1Cc1sc(C#Cc3cnn(COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2

Standard InChI:  InChI=1S/C35H27N7O6S/c1-20-38-39-29-18-47-32-24(14-21-6-3-2-4-7-21)27(49-28(32)17-41(20)29)12-10-22-15-36-40(16-22)19-48-26-9-5-8-23-31(26)35(46)42(34(23)45)25-11-13-30(43)37-33(25)44/h2-9,15-16,25H,11,13-14,17-19H2,1H3,(H,37,43,44)

Standard InChI Key:  ORVYTTDEFNCABB-UHFFFAOYSA-N

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

Cereblon/Cullin-4A/Bromodomain-containing protein 2 31 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cereblon/Cullin-4A/Bromodomain-containing protein 3 31 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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

Properties

Molecular Weight: 673.71Molecular Weight (Monoisotopic): 673.1744AlogP: 3.21#Rotatable Bonds: 6
Polar Surface Area: 150.54Molecular Species: NEUTRALHBA: 12HBD: 1
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59CX Basic pKa: 2.24CX LogP: 3.11CX LogD: 3.11
Aromatic Rings: 5Heavy Atoms: 49QED Weighted: 0.21Np Likeness Score: -0.71

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