N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methylbenzamide

ID: ALA551588

Cas Number: 827590-71-6

PubChem CID: 11749400

Max Phase: Preclinical

Molecular Formula: C20H19BrN2O

Molecular Weight: 383.29

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C(=O)NC1CCCc2c1[nH]c1ccc(Br)cc21

Standard InChI:  InChI=1S/C20H19BrN2O/c1-12-5-2-3-6-14(12)20(24)23-18-8-4-7-15-16-11-13(21)9-10-17(16)22-19(15)18/h2-3,5-6,9-11,18,22H,4,7-8H2,1H3,(H,23,24)

Standard InChI Key:  LKBWUDPCNZLBRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.1173   -1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -1.0764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -5.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -4.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -6.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -6.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -6.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -4.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -3.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -3.8719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  7  5  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  1  2  2  0
  6 23  1  0
 23  8  1  0
  9 24  1  0
 24 14  1  0
M  END

Associated Targets(Human)

HFF (3142 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human papillomavirus type 16 (106 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

Biocomponents

Calculated Properties

Molecular Weight: 383.29Molecular Weight (Monoisotopic): 382.0681AlogP: 5.05#Rotatable Bonds: 2
Polar Surface Area: 44.89Molecular Species: NEUTRALHBA: 1HBD: 2
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.06CX LogD: 5.06
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.64Np Likeness Score: -0.78

References

1. Gudmundsson KS, Boggs SD, Sebahar PR, Richardson LD, Spaltenstein A, Golden P, Sethna PB, Brown KW, Moniri K, Harvey R, Romines KR..  (2009)  Tetrahydrocarbazole amides with potent activity against human papillomaviruses.,  19  (15): [PMID:19556128] [10.1016/j.bmcl.2009.06.001]

Source