SID22404392

ID: ALA1384253

PubChem CID: 1736294

Max Phase: Preclinical

Molecular Formula: C16H13NO4

Molecular Weight: 283.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O

Standard InChI:  InChI=1S/C16H13NO4/c1-3-21-16(20)11-8(2)17-13-12(11)9-6-4-5-7-10(9)14(18)15(13)19/h4-7,17H,3H2,1-2H3

Standard InChI Key:  OIWQLSMNVRMWRN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.9458   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -0.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    2.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 13  2  0
  3 14  1  0
  3 20  1  0
  4 14  2  0
  5  7  1  0
  5 12  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  7 11  1  0
  8 12  2  0
  8 14  1  0
  9 10  1  0
  9 15  2  0
 10 13  1  0
 10 16  2  0
 11 13  1  0
 12 17  1  0
 15 18  1  0
 16 19  1  0
 18 19  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1384253

   ethyl 2-methyl-4,5-dioxo-3H-benzo[e]indole-1-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: 283.28

Molecular Weight (Monoisotopic): 283.0845

AlogP: 2.55

#Rotatable Bonds: 2

Polar Surface Area: 76.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.15

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.03

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays