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Azene

ID: ALA4872645

PubChem CID: 164623538

Max Phase: Preclinical

Molecular Formula: C10H13N3O3

Molecular Weight: 223.23

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)N(C)/N=N/c1ccc(CO)cc1

Standard InChI:  InChI=1S/C10H13N3O3/c1-13(10(15)16-2)12-11-9-5-3-8(7-14)4-6-9/h3-6,14H,7H2,1-2H3/b12-11+

Standard InChI Key:  XEIRWIOYOUELMY-VAWYXSNFSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   30.2718   -4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2707   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9787   -5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6884   -5.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6855   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9769   -4.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3917   -4.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1009   -4.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5626   -5.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8552   -5.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1472   -5.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4398   -5.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1466   -6.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4405   -4.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7318   -5.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0244   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4872645

    ---

Associated Targets(Human)

DNA (187 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A 172 (535 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WM 266-4 (208 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1299 (3248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-238 (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 223.23Molecular Weight (Monoisotopic): 223.0957AlogP: 1.88#Rotatable Bonds: 3
Polar Surface Area: 74.49Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.98CX LogD: 1.98
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.63Np Likeness Score: -0.40

References

1. Walunj D, Thankarajan E, Prasad C, Tuchinsky H, Baldan S, Sherman MY, Patsenker L, Gellerman G..  (2021)  Targeted methylation facilitates DNA double strand breaks and enhances cancer suppression: A DNA intercalating/methylating dual-action chimera Amonafidazene.,  225  [PMID:34507011] [10.1016/j.ejmech.2021.113811]

Source