2-Isopropyl-5-methyl-5H-furo[3,2-c]quinolin-4-one

ID: ALA277637

PubChem CID: 10705274

Max Phase: Preclinical

Molecular Formula: C15H15NO2

Molecular Weight: 241.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cc2c(=O)n(C)c3ccccc3c2o1

Standard InChI:  InChI=1S/C15H15NO2/c1-9(2)13-8-11-14(18-13)10-6-4-5-7-12(10)16(3)15(11)17/h4-9H,1-3H3

Standard InChI Key:  ZYJYYWJRODEMIC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.3542   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  3  1  0
  5  2  1  0
  6  1  1  0
  7  2  1  0
  8  6  2  0
  9  4  1  0
 10  3  2  0
 11  8  1  0
 12  4  1  0
 13  7  2  0
 14  9  2  0
 15 11  1  0
 16 11  1  0
 17 13  1  0
 18 14  1  0
  8  5  1  0
  7  9  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA277637

   5-Methyl-2-propan-2-ylfuro[3,2-c]quinolin-4-one

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: 241.29

Molecular Weight (Monoisotopic): 241.1103

AlogP: 3.41

#Rotatable Bonds: 1

Polar Surface Area: 35.14

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: 0.19

References

1. Butenschön I, Möller K, Hänsel W..  (2001)  Angular methoxy-substituted furo- and pyranoquinolinones as blockers of the voltage-gated potassium channel Kv1.3.,  44  (8): [PMID:11312924] [10.1021/jm001007u]

Source

Source(1):

• Scientific Literature