SID17386631

ID: ALA1312189

PubChem CID: 990753

Max Phase: Preclinical

Molecular Formula: C23H19NO4

Molecular Weight: 373.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2c(-c3ccccc3)c(C)c3ccccn3c-2c1C(=O)OC

Standard InChI:  InChI=1S/C23H19NO4/c1-14-18-11-7-8-12-24(18)21-16(19(14)15-9-5-4-6-10-15)13-17(22(25)27-2)20(21)23(26)28-3/h4-13H,1-3H3

Standard InChI Key:  YYKDUAOZEVDKFR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4731    2.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    0.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  1 27  1  0
  2 16  1  0
  2 28  1  0
  3 15  2  0
  4 16  2  0
  5  6  1  0
  5 11  1  0
  5 17  1  0
  6  7  1  0
  6  8  2  0
  7  9  2  0
  7 13  1  0
  8 10  1  0
  8 15  1  0
  9 12  1  0
  9 14  1  0
 10 13  2  0
 10 16  1  0
 11 12  2  0
 11 18  1  0
 12 19  1  0
 14 21  2  0
 14 22  1  0
 17 20  2  0
 18 23  2  0
 20 23  1  0
 21 24  1  0
 22 25  2  0
 24 26  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1312189

   Dimethyl 5-methyl-4-phenylcyclopenta[c]quinolizine-1,2-dicarboxylate

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: 373.41

Molecular Weight (Monoisotopic): 373.1314

AlogP: 4.59

#Rotatable Bonds: 3

Polar Surface Area: 57.01

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays