SID47202571

ID: ALA3214308

PubChem CID: 9593809

Max Phase: Preclinical

Molecular Formula: C18H18N2O2

Molecular Weight: 294.35

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C=CCOc1ccccc1/C=N/NC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C18H18N2O2/c1-2-12-22-17-11-7-6-10-16(17)14-19-20-18(21)13-15-8-4-3-5-9-15/h2-11,14H,1,12-13H2,(H,20,21)/b19-14+

Standard InChI Key:  UBCVHXAHWAFNRI-XMHGGMMESA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -5.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -9.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -7.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186  -10.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -8.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -9.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 17  1  0
  2 11  2  0
  3  4  1  0
  3  8  2  0
  4 11  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 10 16  1  0
 11 14  1  0
 12 13  2  0
 15 18  1  0
 16 19  2  0
 17 21  1  0
 18 20  2  0
 19 20  1  0
 21 22  2  0
M  END

Alternative Forms

Associated Targets(Human)

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NS1 Nonstructural protein 1 (33327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 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

Calculated Properties

Molecular Weight: 294.35Molecular Weight (Monoisotopic): 294.1368AlogP: 2.94#Rotatable Bonds: 7
Polar Surface Area: 50.69Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.80CX Basic pKa: 1.64CX LogP: 3.52CX LogD: 3.52
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.48Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):