3-((diallylamino)methyl)-2-methylquinolin-4-ol

ID: ALA4856427

PubChem CID: 720679

Max Phase: Preclinical

Molecular Formula: C17H20N2O

Molecular Weight: 268.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCN(CC=C)Cc1c(C)nc2ccccc2c1O

Standard InChI:  InChI=1S/C17H20N2O/c1-4-10-19(11-5-2)12-15-13(3)18-16-9-7-6-8-14(16)17(15)20/h4-9H,1-2,10-12H2,3H3,(H,18,20)

Standard InChI Key:  PKMKEMIYJSQJSE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   24.6135   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9005   -3.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8967   -4.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6020   -5.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3182   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3093   -4.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0119   -5.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7238   -4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7288   -3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0256   -3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1872   -5.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1955   -3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2008   -2.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4958   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9112   -2.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6162   -2.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9165   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6269   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7854   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0804   -2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  3 11  1  0
  1 16  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 17  1  0
 17 18  2  0
 14 19  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856427

   Cambridge id 6642675

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: 268.36

Molecular Weight (Monoisotopic): 268.1576

AlogP: 3.42

#Rotatable Bonds: 6

Polar Surface Area: 36.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.62

CX Basic pKa: 7.88

CX LogP: 3.17

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: -0.94

References

1. Richardson NL, O'Malley LJ, Weissberger D, Tumber A, Schofield CJ, Griffith R, Jones NM, Hunter L..  (2021)  Discovery of neuroprotective agents that inhibit human prolyl hydroxylase PHD2.,  38  [PMID:33862469] [10.1016/j.bmc.2021.116115]

Source

Source(1):

• Scientific Literature