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2-Nitro-benzo[de]anthracen-7-one

ID: ALA412430

Cas Number: 111326-48-8

PubChem CID: 5228465

Max Phase: Preclinical

Molecular Formula: C17H9NO3

Molecular Weight: 275.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2-c2cc([N+](=O)[O-])cc3cccc1c23

Standard InChI:  InChI=1S/C17H9NO3/c19-17-13-6-2-1-5-12(13)15-9-11(18(20)21)8-10-4-3-7-14(17)16(10)15/h1-9H

Standard InChI Key:  IQECYNRTSSZPRQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.1042   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -4.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -3.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -3.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -4.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0
  3  8  1  0
  4  5  1  0
  5  1  2  0
  6  1  1  0
  7  6  1  0
  8  9  2  0
  9  1  1  0
 10  5  1  0
 11  8  1  0
 12  3  1  0
 13  3  2  0
 14  2  2  0
 15  4  2  0
 16  6  2  0
 17  7  2  0
 18 10  1  0
 19 18  2  0
 20 21  2  0
 21 16  1  0
  2  4  1  0
 10 11  2  0
 20 17  1  0
 15 19  1  0
M  CHG  2   3   1  12  -1
M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRA Tchem Receptor-type tyrosine-protein phosphatase alpha (287 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ptprf Protein tyrosine phosphatase receptor type F (10 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

Calculated Properties

Molecular Weight: 275.26Molecular Weight (Monoisotopic): 275.0582AlogP: 3.96#Rotatable Bonds: 1
Polar Surface Area: 60.21Molecular Species: HBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.04CX LogD: 4.04
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.39Np Likeness Score: -0.54

References

1. Sarmiento M, Wu L, Keng YF, Song L, Luo Z, Huang Z, Wu GZ, Yuan AK, Zhang ZY..  (2000)  Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B.,  43  (2): [PMID:10649970] [10.1021/jm990329z]

Source