SID17469968

ID: ALA1602125

PubChem CID: 3694233

Max Phase: Preclinical

Molecular Formula: C19H16ClNO2

Molecular Weight: 325.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc2c1NC(c1ccc(Cl)cc1)C1CC=CC21

Standard InChI:  InChI=1S/C19H16ClNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)

Standard InChI Key:  DEPBWVRTJQCADN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.7061    0.6787    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    3.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    3.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    3.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    5.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    4.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    5.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    5.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    5.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2 17  2  0
  3 17  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5  7  1  0
  5 12  1  0
  6  8  2  0
  6 14  1  0
  7  9  1  0
  7 13  1  0
  8 10  1  0
  9 11  1  0
 10 15  2  0
 10 17  1  0
 11 19  2  0
 11 20  1  0
 12 16  2  0
 13 16  1  0
 14 18  2  0
 15 18  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602125

   4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-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: 325.80

Molecular Weight (Monoisotopic): 325.0870

AlogP: 4.86

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.56

CX Basic pKa: 0.59

CX LogP: 4.90

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -0.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays