US9340574, 7

ID: ALA3978384

Chembl Id: CHEMBL3978384

PubChem CID: 71494947

Max Phase: Preclinical

Molecular Formula: C42H45BrF2IN6O11P

Molecular Weight: 1085.63

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O

Standard InChI:  InChI=1S/C42H45BrF2IN6O11P/c1-23-8-12-27(21-30(23)43)39(57)51-32(17-24-9-13-28(14-10-24)42(44,45)64(60,61)62)41(59)50-31(7-4-16-48-38(56)26-5-3-6-29(46)20-26)40(58)52-33(37(47)55)22-49-36(54)19-25-11-15-34(53)35(18-25)63-2/h3,5-6,8-15,18,20-21,31-33,53H,4,7,16-17,19,22H2,1-2H3,(H2,47,55)(H,48,56)(H,49,54)(H,50,59)(H,51,57)(H,52,58)(H2,60,61,62)

Standard InChI Key:  PXNYEUGGRMYQLD-UHFFFAOYSA-N

Associated Targets(Human)

PTPN9 Tchem Tyrosine-protein phosphatase non-receptor type 9 (97 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN4 Tchem Protein-tyrosine phosphatase MEG1 (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN13 Tchem Protein-tyrosine phosphatase 1E (88 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRC Tchem Leukocyte common antigen (2317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DUSP22 Tbio Dual specificity phosphatase 22 (89 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRJ Tbio Receptor-type tyrosine-protein phosphatase eta (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EPM2A Tbio Laforin (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRM Tchem Receptor-type tyrosine-protein phosphatase mu (41 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN12 Tchem Protein-tyrosine phosphatase G1 (132 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRG Tchem Receptor-type tyrosine-protein phosphatase gamma (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN3 Tbio Tyrosine-protein phosphatase non-receptor type 3 (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRB Tchem Receptor-type tyrosine-protein phosphatase beta (330 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRE Tbio Receptor-type tyrosine-protein phosphatase epsilon (68 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 1085.63Molecular Weight (Monoisotopic): 1084.1080AlogP: #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.  (2016)  Inhibitors of protein tyrosine phosphatases, 

Source

Source(1):