O-MethylPellotine methyliodide

ID: ALA3350991

PubChem CID: 16638314

Max Phase: Preclinical

Molecular Formula: C15H24INO3

Molecular Weight: 266.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1OC)[C@H](C)[N+](C)(C)CC2.[I-]

Standard InChI:  InChI=1S/C15H24NO3.HI/c1-10-13-11(7-8-16(10,2)3)9-12(17-4)14(18-5)15(13)19-6;/h9-10H,7-8H2,1-6H3;1H/q+1;/p-1/t10-;/m0./s1

Standard InChI Key:  MECXRBQAKVMSHK-PPHPATTJSA-M

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.0018   -9.2813    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -9.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302  -10.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158  -10.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -9.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -9.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040  -10.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876  -10.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346  -10.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -9.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -9.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445  -10.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -9.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -8.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161  -11.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899  -11.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474  -10.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303  -11.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315  -10.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5  2  1  0
  3 12  1  0
  6  7  1  0
 12 13  1  0
  2  3  2  0
  2 14  1  0
 14 15  1  0
  3  4  1  0
  4 16  1  0
  4  7  2  0
  8 17  1  1
  9 18  1  0
  6  5  2  0
 16 19  1  0
  6 11  1  0
  7  8  1  0
  9 20  1  0
M  CHG  2   1  -1   9   1
M  END

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: 266.36

Molecular Weight (Monoisotopic): 266.1751

AlogP: 2.41

#Rotatable Bonds: 3

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -2.26

CX LogD: -2.26

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: 1.17

References

1. Mandava NB, Kapadia GJ, Worley JF.  (1981)  Inhibition of Plant Growth by Phenethylamines and Tetrahydroisoquinolines,  44  (1): [10.1021/np50013a017]

Source

Source(1):

• Scientific Literature