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2-nitrobenzyl 2-chloroethyl(nitroso)carbamate

ID: ALA285270

PubChem CID: 10266087

Max Phase: Preclinical

Molecular Formula: C10H10ClN3O5

Molecular Weight: 287.66

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: 2-Nitrobenzyl 2-Chloroethyl(Nitroso)Carbamate | CHEMBL285270|2-nitrobenzyl 2-chloroethyl(nitroso)carbamate

Canonical SMILES:  O=NN(CCCl)C(=O)OCc1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C10H10ClN3O5/c11-5-6-13(12-16)10(15)19-7-8-3-1-2-4-9(8)14(17)18/h1-4H,5-7H2

Standard InChI Key:  HFBAJZKWCAIKSA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.8708   -0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -3.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -3.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -4.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  7  1  0
  4  2  1  0
  5  1  1  0
  6  5  1  0
  7 11  1  0
  8  1  1  0
  9  1  2  0
 10  3  2  0
 11  6  1  0
 12  4  2  0
 13  2  1  0
 14 17  1  0
 15  5  2  0
 16  6  2  0
 17 13  1  0
 18 15  1  0
 19 18  2  0
 16 19  1  0
M  CHG  2   1   1   8  -1
M  END

Alternative Forms

Associated Targets(Human)

CAKI-1 (44928 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DLD-1 (17511 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H23 (49055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-28 (48833 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNB-7 (16 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

Biocomponents

Calculated Properties

Molecular Weight: 287.66Molecular Weight (Monoisotopic): 287.0309AlogP: 2.45#Rotatable Bonds: 6
Polar Surface Area: 102.11Molecular Species: HBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.75CX LogD: 2.75
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.35Np Likeness Score: -1.00

References

1. Reynolds RC, Tiwari A, Harwell JE, Gordon DG, Garrett BD, Gilbert KS, Schmid SM, Waud WR, Struck RF..  (2000)  Synthesis and evaluation of several new (2-chloroethyl)nitrosocarbamates as potential anticancer agents.,  43  (8): [PMID:10780904] [10.1021/jm990417j]

Source