3-((benzyl(4-chlorobenzyl)amino)(1-cyclopentyl-1H-tetrazol-5-yl)methyl)-6-methylquinolin-2(1H)-one

ID: ALA2159940

PubChem CID: 3149935

Max Phase: Preclinical

Molecular Formula: C31H31ClN6O

Molecular Weight: 539.08

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(Cl)cc3)cc2c1

Standard InChI:  InChI=1S/C31H31ClN6O/c1-21-11-16-28-24(17-21)18-27(31(39)33-28)29(30-34-35-36-38(30)26-9-5-6-10-26)37(19-22-7-3-2-4-8-22)20-23-12-14-25(32)15-13-23/h2-4,7-8,11-18,26,29H,5-6,9-10,19-20H2,1H3,(H,33,39)

Standard InChI Key:  LGJADEQXWGFEMC-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ptpn22 Tyrosine-protein phosphatase non-receptor type 22 (40 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

Calculated Properties

Molecular Weight: 539.08Molecular Weight (Monoisotopic): 538.2248AlogP: 6.38#Rotatable Bonds: 8
Polar Surface Area: 79.70Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.76CX Basic pKa: 5.33CX LogP: 6.73CX LogD: 6.73
Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.25Np Likeness Score: -1.56

References

1. Stanford SM, Krishnamurthy D, Falk MD, Messina R, Debnath B, Li S, Liu T, Kazemi R, Dahl R, He Y, Yu X, Chan AC, Zhang ZY, Barrios AM, Woods VL, Neamati N, Bottini N..  (2011)  Discovery of a novel series of inhibitors of lymphoid tyrosine phosphatase with activity in human T cells.,  54  (6): [PMID:21341673] [10.1021/jm101202j]

Source