SID49642091

ID: ALA1466999

Cas Number: 676470-14-7

PubChem CID: 1088982

Max Phase: Preclinical

Molecular Formula: C13H12ClNO2

Molecular Weight: 249.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2[nH]c3c(c2cc1Cl)CCCC3

Standard InChI:  InChI=1S/C13H12ClNO2/c14-10-5-8-7-3-1-2-4-11(7)15-12(8)6-9(10)13(16)17/h5-6,15H,1-4H2,(H,16,17)

Standard InChI Key:  QPXAEUZWZDSOOF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.9384    1.1793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 14  2  0
  3 14  1  0
  4  6  1  0
  4  8  1  0
  5  6  2  0
  5  7  1  0
  5 11  1  0
  6 12  1  0
  7  8  2  0
  7 13  1  0
  8 15  1  0
  9 10  1  0
  9 12  2  0
  9 14  1  0
 10 11  2  0
 13 16  1  0
 15 17  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1466999

   6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 249.70

Molecular Weight (Monoisotopic): 249.0557

AlogP: 3.40

#Rotatable Bonds: 1

Polar Surface Area: 53.09

Molecular Species: ACID

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.50

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: 0.18

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -0.79

References

1. PubChem BioAssay data set, 

2. 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

Source(2):

• Scientific Literature
• PubChem BioAssays