2-((Hexylamino)methyl)-3,4-dihydro-2H-chromen-7-ol

ID: ALA1180618

Max Phase: Preclinical

Molecular Formula: C16H25NO2

Molecular Weight: 263.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCNCC1CCc2ccc(O)cc2O1

Standard InChI:  InChI=1S/C16H25NO2/c1-2-3-4-5-10-17-12-15-9-7-13-6-8-14(18)11-16(13)19-15/h6,8,11,15,17-18H,2-5,7,9-10,12H2,1H3

Standard InChI Key:  QNPXMHDZEWNMNS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.7625   -5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -6.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -5.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -6.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9042   -5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  4  1  0
  6  4  1  0
  7  3  2  0
  8  2  1  0
  9  5  2  0
 10 13  1  0
 11  6  1  0
 12  7  1  0
 13  8  1  0
 14 10  1  0
 15 14  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 16  1  0
 11  8  1  0
  9  7  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1180618

   2-Hexylaminomethyl-chroman-7-ol; oxalic acid

2. Parent:

   

   ALA1180618

   ---

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: 263.38

Molecular Weight (Monoisotopic): 263.1885

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 41.49

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: 10.19

CX LogP: 3.28

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: 0.80

References

1. Matera C, Pucci L, Fiorentini C, Fucile S, Missale C, Grazioso G, Clementi F, Zoli M, De Amici M, Gotti C, Dallanoce C..  (2015)  Bifunctional compounds targeting both D2 and non-α7 nACh receptors: design, synthesis and pharmacological characterization.,  101  [PMID:26164842] [10.1016/j.ejmech.2015.06.039]

Source

Source(1):

• Scientific Literature