7-methyl-1H,2H,3H-cyclopenta[b]quinolin-9-amine hydrochloride

ID: ALA4874576

PubChem CID: 164627602

Max Phase: Preclinical

Molecular Formula: C13H15ClN2

Molecular Weight: 198.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc3c(c(N)c2c1)CCC3.Cl

Standard InChI:  InChI=1S/C13H14N2.ClH/c1-8-5-6-12-10(7-8)13(14)9-3-2-4-11(9)15-12;/h5-7H,2-4H2,1H3,(H2,14,15);1H

Standard InChI Key:  SIPNSTSZJCLXEN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.0384   -1.5616    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -2.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -3.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -3.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -3.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -2.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8 13  2  0
 12  9  2  0
  9  6  1  0
  9 10  1  0
  2 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 198.27

Molecular Weight (Monoisotopic): 198.1157

AlogP: 2.61

#Rotatable Bonds: ┄

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.01

CX LogP: 2.70

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -0.92

References

1. Gorecki L, Misiachna A, Damborsky J, Dolezal R, Korabecny J, Cejkova L, Hakenova K, Chvojkova M, Karasova JZ, Prchal L, Novak M, Kolcheva M, Kortus S, Vales K, Horak M, Soukup O..  (2021)  Structure-activity relationships of dually-acting acetylcholinesterase inhibitors derived from tacrine on N-methyl-d-Aspartate receptors.,  219  [PMID:33892271] [10.1016/j.ejmech.2021.113434]

Source

Source(1):

• Scientific Literature