ID: ALA4640401

Max Phase: Preclinical

Molecular Formula: C55H57F3N12O9

Molecular Weight: 1087.13

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCCc4cn(CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12

Standard InChI:  InChI=1S/C55H57F3N12O9/c1-36-10-11-38(31-37(36)13-15-42-33-60-47-8-4-18-61-70(42)47)51(73)62-40-14-12-39(44(32-40)55(56,57)58)34-66-20-22-67(23-21-66)49(72)9-2-5-41-35-68(65-64-41)24-26-78-28-30-79-29-27-77-25-19-59-45-7-3-6-43-50(45)54(76)69(53(43)75)46-16-17-48(71)63-52(46)74/h3-4,6-8,10-12,14,18,31-33,35,46,59H,2,5,9,16-17,19-30,34H2,1H3,(H,62,73)(H,63,71,74)

Standard InChI Key:  SVYYVGZMWJYFIE-UHFFFAOYSA-N

Associated Targets(Human)

Cereblon/BCR/ABL 220 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

K562 73714 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HUVEC 11049 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase ABL 18331 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase Lyn 4251 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase SRC 10310 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vascular endothelial growth factor receptor 2 20924 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein cereblon/Tyrosine-protein kinase receptor FLT3 27 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein cereblon/Tyrosine-protein kinase SRC 2 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein cereblon/Stem cell growth factor receptor 1 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein cereblon/Platelet-derived growth factor receptor alpha 1 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

BaF3 4657 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

H9c2 3506 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: 1087.13Molecular Weight (Monoisotopic): 1086.4324AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y..  (2020)  Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects.,  63  (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967]

Source