Pellotine methyliodide

ID: ALA3350990

PubChem CID: 16638312

Max Phase: Preclinical

Molecular Formula: C14H22INO3

Molecular Weight: 252.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H21NO3.HI/c1-9-12-10(6-7-15(9,2)3)8-11(17-4)14(18-5)13(12)16;/h8-9H,6-7H2,1-5H3;1H/t9-;/m0./s1

Standard InChI Key:  NFBJYSPWGHNCBM-FVGYRXGTSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   16.9420   -4.6259    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.4869   -4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4857   -5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002   -6.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1984   -4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9133   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9121   -5.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6286   -6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3509   -5.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3521   -4.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6310   -4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7714   -6.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0576   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7727   -4.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725   -3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1999   -6.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6263   -6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0638   -6.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1759   -5.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  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
  6 11  1  0
  9 19  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: 252.33

Molecular Weight (Monoisotopic): 252.1594

AlogP: 2.10

#Rotatable Bonds: 2

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.32

CX Basic pKa: ┄

CX LogP: -2.41

CX LogD: -1.97

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: 1.53

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