(R)-methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate

ID: ALA3235576

PubChem CID: 686286

Max Phase: Preclinical

Molecular Formula: C14H14ClNO2

Molecular Weight: 263.72

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21

Standard InChI:  InChI=1S/C14H14ClNO2/c1-18-14(17)10-4-2-3-9-11-7-8(15)5-6-12(11)16-13(9)10/h5-7,10,16H,2-4H2,1H3/t10-/m1/s1

Standard InChI Key:  BDJYSXMSWWLFRV-SNVBAGLBSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   14.8347  -10.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8336  -10.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5484  -11.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5466   -9.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2620  -10.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2668  -10.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0546  -11.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0468   -9.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5351  -10.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3500  -10.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6826   -9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1942   -9.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3731   -9.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1199   -9.7310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.8379  -11.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5057  -11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6582  -11.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9937  -12.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
 10 15  1  1
 15 16  1  0
 15 17  2  0
 16 18  1  0
M  END

Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baylyi (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 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: 263.72Molecular Weight (Monoisotopic): 263.0713AlogP: 3.41#Rotatable Bonds: 1
Polar Surface Area: 42.09Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.42CX LogD: 3.42
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.80Np Likeness Score: -0.24

References

1. Yin Z, Whittell LR, Wang Y, Jergic S, Liu M, Harry EJ, Dixon NE, Beck JL, Kelso MJ, Oakley AJ..  (2014)  Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.,  57  (6): [PMID:24592885] [10.1021/jm500122r]

Source