ID: ALA3760096

Max Phase: Preclinical

Molecular Formula: C27H25N3O

Molecular Weight: 407.52

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1

Standard InChI:  InChI=1S/C27H25N3O/c1-2-3-7-19-12-14-20(15-13-19)21-8-6-9-22(16-21)27-29-26(31-30-27)17-23-18-28-25-11-5-4-10-24(23)25/h4-6,8-16,18,28H,2-3,7,17H2,1H3

Standard InChI Key:  SZMAEGYIPULBKA-UHFFFAOYSA-N

Associated Targets(Human)

PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 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

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

Properties

Molecular Weight: 407.52Molecular Weight (Monoisotopic): 407.1998AlogP: 6.82#Rotatable Bonds: 7
Polar Surface Area: 54.71Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 7.70CX LogD: 7.70
Aromatic Rings: 5Heavy Atoms: 31QED Weighted: 0.32Np Likeness Score: -1.02

References

1. Zhang L, Jiang CS, Gao LX, Gong JX, Wang ZH, Li JY, Li J, Li XW, Guo YW..  (2016)  Design, synthesis and in vitro activity of phidianidine B derivatives as novel PTP1B inhibitors with specific selectivity.,  26  (3): [PMID:26774579] [10.1016/j.bmcl.2015.12.097]

Source