SID103905407

ID: ALA2005528

Cas Number: 1967-75-5

PubChem CID: 49830944

Max Phase: Preclinical

Molecular Formula: C14H14N2O3

Molecular Weight: 258.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O

Standard InChI:  InChI=1S/C14H14N2O3/c1-2-19-14(18)8-3-4-11-10(7-8)9-5-6-15-13(17)12(9)16-11/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)

Standard InChI Key:  BUMDIHXPDAJSFZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6633   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 16  1  0
  2 18  1  0
  3 16  2  0
  4  8  1  0
  4  9  1  0
  5 11  1  0
  5 17  1  0
  6  7  1  0
  6  9  1  0
  6 10  2  0
  7  8  2  0
  7 13  1  0
  8 11  1  0
  9 14  2  0
 10 12  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 14 15  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005528

   Ethyl 1-oxo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylate

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: 258.28

Molecular Weight (Monoisotopic): 258.1004

AlogP: 1.63

#Rotatable Bonds: 2

Polar Surface Area: 71.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.21

CX Basic pKa: ┄

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: 0.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays