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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:47:20 UTC

Update Date

2021-09-26 23:06:32 UTC

HMDB ID

HMDB0253371

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Idalopirdine

Description

Idalopirdine belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Idalopirdine is a very strong basic compound (based on its pKa). As of October 2013 it is in phase III clinical trials. Idalopirdine (INN) (code names Lu AE58054,) is a potent and selective 5-HT6 receptor antagonist under development by Lundbeck as an augmentation therapy for the treatment of cognitive deficits associated with Alzheimer's disease and schizophrenia. Two further phase III trials failed too, the company confirmed in early 2017. A phase III trial of two different daily doses of Lu AE58054 on top of 10 mg of donepezil for mild-to-moderate Alzheimer's failed to meet its primary endpoint with either dose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Idalopirdine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Idalopirdine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652310201623052D          

 28 30  0  0  0  0            999 V2000
   -4.9225    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -1.2346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -2.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -1.9490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1929   -0.5201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.3844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0253371
     RDKit          3D
Idalopirdine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.9622   -2.4532   -1.9122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262   -1.6547   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217   -1.9845   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -1.1835   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427   -0.0221   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    0.9373   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.9259   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.0829    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.1249    0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.0874    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    1.0191    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.0157    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.0132    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    1.0056    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    0.0043    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -1.0307   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -1.5023   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986   -0.7119   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -0.5456   -2.5203 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    0.5181   -0.9117 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -1.5176   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034   -1.8332   -0.5737 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -2.6107   -2.3738 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.0317    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    1.8304    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    1.4408    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    0.2871   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915   -0.5166   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -2.8716   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -1.4185   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.6240   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    1.9428    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    0.2023    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.0866    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -0.9351    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.9494    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.2326    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.7993    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    2.7870    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    0.9985    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -2.4994   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -1.8575    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704   -0.8288   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -0.7591    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    2.7222    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050    1.8945    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -0.2383   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 15 24  2  0
  6 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 27  5  1  0
 24 11  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

  Mrv1652310201623052D          

 28 30  0  0  0  0            999 V2000
   -4.9225    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -1.2346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -2.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -1.9490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1929   -0.5201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.3844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253371

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)C(F)(F)COC1=CC=CC(CNCCC2=CNC3=CC(F)=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2

> <INCHI_KEY>
YBAWYTYNMZWMMJ-UHFFFAOYSA-N

> <FORMULA>
C20H19F5N2O

> <MOLECULAR_WEIGHT>
398.377

> <EXACT_MASS>
398.141754055

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.98934521074973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(6-fluoro-1H-indol-3-yl)ethyl]({[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl})amine

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.7955000903333325

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.750173409089342

> <JCHEM_PKA_STRONGEST_BASIC>
9.588366320685271

> <JCHEM_POLAR_SURFACE_AREA>
37.05

> <JCHEM_REFRACTIVITY>
95.66810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(6-fluoro-1H-indol-3-yl)ethyl]({[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl})amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253371
     RDKit          3D
Idalopirdine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.9622   -2.4532   -1.9122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262   -1.6547   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217   -1.9845   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -1.1835   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427   -0.0221   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    0.9373   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.9259   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.0829    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.1249    0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.0874    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    1.0191    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.0157    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.0132    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    1.0056    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    0.0043    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -1.0307   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -1.5023   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986   -0.7119   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -0.5456   -2.5203 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    0.5181   -0.9117 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -1.5176   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034   -1.8332   -0.5737 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -2.6107   -2.3738 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.0317    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    1.8304    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    1.4408    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    0.2871   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915   -0.5166   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -2.8716   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -1.4185   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.6240   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    1.9428    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    0.2023    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.0866    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -0.9351    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.9494    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.2326    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.7993    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    2.7870    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    0.9985    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -2.4994   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -1.8575    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704   -0.8288   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -0.7591    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    2.7222    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050    1.8945    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -0.2383   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 15 24  2  0
  6 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 27  5  1  0
 24 11  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -9.189   0.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.855   0.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.855  -1.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.189  -2.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.522  -1.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.522   0.005   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -11.856  -2.305   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -13.190  -1.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.523  -2.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.857  -3.075   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0     -17.191  -2.305   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0     -15.857  -4.615   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0     -13.753  -3.638   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0     -15.293  -0.971   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0      -6.521  -2.305   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.188  -1.535   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.854  -2.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.520  -1.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.187  -2.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.026  -3.836   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.481  -4.156   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.251  -2.823   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.220  -1.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.696  -0.214   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.203   0.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.233  -1.038   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.757  -2.502   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0       4.739  -0.718   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13   14                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   19   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0253371
HETATM    1  F1  UNL     1      -7.962  -2.453  -1.912  1.00  0.00           F  
HETATM    2  C1  UNL     1      -6.926  -1.655  -1.468  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.622  -1.985  -1.739  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.603  -1.184  -1.295  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.843  -0.022  -0.562  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.019   0.937  -0.009  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.545   0.926  -0.090  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.963  -0.083   0.860  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.521  -0.125   0.816  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.071   1.087   1.348  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.558   1.019   1.292  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.298   2.016   1.908  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.668   2.013   1.889  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.378   1.006   1.248  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.668   0.004   0.628  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.220  -1.031  -0.034  1.00  0.00           O  
HETATM   17  C14 UNL     1       5.428  -1.502  -0.378  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.299  -0.712  -1.302  1.00  0.00           C  
HETATM   19  F2  UNL     1       5.613  -0.546  -2.520  1.00  0.00           F  
HETATM   20  F3  UNL     1       6.684   0.518  -0.912  1.00  0.00           F  
HETATM   21  C16 UNL     1       7.563  -1.518  -1.670  1.00  0.00           C  
HETATM   22  F4  UNL     1       8.303  -1.833  -0.574  1.00  0.00           F  
HETATM   23  F5  UNL     1       7.126  -2.611  -2.374  1.00  0.00           F  
HETATM   24  C17 UNL     1       2.255   0.032   0.663  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.867   1.830   0.589  1.00  0.00           C  
HETATM   26  N2  UNL     1      -6.133   1.441   0.412  1.00  0.00           N  
HETATM   27  C19 UNL     1      -6.164   0.287  -0.302  1.00  0.00           C  
HETATM   28  C20 UNL     1      -7.191  -0.517  -0.749  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.403  -2.872  -2.303  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.545  -1.419  -1.494  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.251   0.624  -1.133  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.147   1.943   0.062  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.241   0.202   1.898  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.342  -1.087   0.661  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.233  -0.935   1.425  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.228   1.949   0.711  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.288   1.233   2.387  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.763   2.799   2.405  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.279   2.787   2.368  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.458   0.999   1.253  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.267  -2.499  -0.924  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.035  -1.858   0.523  1.00  0.00           H  
HETATM   43  H15 UNL     1       8.170  -0.829  -2.310  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.679  -0.759   0.174  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.515   2.722   1.125  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.005   1.895   0.737  1.00  0.00           H  
HETATM   47  H19 UNL     1      -8.224  -0.238  -0.524  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   28
CONECT    3    4   29
CONECT    4    5    5   30
CONECT    5    6   27
CONECT    6    7   25   25
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   36   37
CONECT   11   12   12   24
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   24   24
CONECT   16   17
CONECT   17   18   41   42
CONECT   18   19   20   21
CONECT   21   22   23   43
CONECT   24   44
CONECT   25   26   45
CONECT   26   27   46
CONECT   27   28   28
CONECT   28   47
END

HMDB0253371
     RDKit          3D
Idalopirdine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.9622   -2.4532   -1.9122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262   -1.6547   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217   -1.9845   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -1.1835   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427   -0.0221   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    0.9373   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.9259   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.0829    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.1249    0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.0874    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    1.0191    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.0157    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.0132    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    1.0056    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    0.0043    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -1.0307   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -1.5023   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986   -0.7119   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -0.5456   -2.5203 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    0.5181   -0.9117 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -1.5176   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034   -1.8332   -0.5737 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -2.6107   -2.3738 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.0317    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    1.8304    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    1.4408    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    0.2871   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915   -0.5166   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -2.8716   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -1.4185   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.6240   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    1.9428    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    0.2023    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.0866    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -0.9351    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.9494    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.2326    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.7993    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    2.7870    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    0.9985    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -2.4994   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -1.8575    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704   -0.8288   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -0.7591    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    2.7222    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050    1.8945    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -0.2383   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 15 24  2  0
  6 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 27  5  1  0
 24 11  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
LU-ae58054	ChEMBL
LU ae58054	ChEMBL
(2-(6-fluoro-1H-indol-3-yl)-Ethyl)-(3-(2,2,3,3-tetrafluoropropoxy)benzyl)amine	MeSH

Chemical Formula

C₂₀H₁₉F₅N₂O

Average Molecular Weight

398.377

Monoisotopic Molecular Weight

398.141754055

IUPAC Name

[2-(6-fluoro-1H-indol-3-yl)ethyl]({[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl})amine

Traditional Name

[2-(6-fluoro-1H-indol-3-yl)ethyl]({[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl})amine

CAS Registry Number

Not Available

SMILES

FC(F)C(F)(F)COC1=CC=CC(CNCCC2=CNC3=CC(F)=CC=C23)=C1

InChI Identifier

InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2

InChI Key

YBAWYTYNMZWMMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
Phenoxy compound
Benzylamine
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary amine
Azacycle
Secondary aliphatic amine
Ether
Amine
Hydrocarbon derivative
Organohalogen compound
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253371)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.66	ALOGPS
logP	4.8	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	37.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	95.67 m³·mol⁻¹	ChemAxon
Polarizability	35.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	225.234	30932474
DeepCCS	[M+Na]+	200.748	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Idalopirdine	FC(F)C(F)(F)COC1=CC=CC(CNCCC2=CNC3=CC(F)=CC=C23)=C1	2658.1	Standard polar	33892256
Idalopirdine	FC(F)C(F)(F)COC1=CC=CC(CNCCC2=CNC3=CC(F)=CC=C23)=C1	2481.6	Standard non polar	33892256
Idalopirdine	FC(F)C(F)(F)COC1=CC=CC(CNCCC2=CNC3=CC(F)=CC=C23)=C1	2786.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Idalopirdine,1TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2775.4	Semi standard non polar	33892256
Idalopirdine,1TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2704.3	Standard non polar	33892256
Idalopirdine,1TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2840.5	Standard polar	33892256
Idalopirdine,1TMS,isomer #2	C[Si](C)(C)N1C=C(CCNCC2=CC=CC(OCC(F)(F)C(F)F)=C2)C2=CC=C(F)C=C21	2707.1	Semi standard non polar	33892256
Idalopirdine,1TMS,isomer #2	C[Si](C)(C)N1C=C(CCNCC2=CC=CC(OCC(F)(F)C(F)F)=C2)C2=CC=C(F)C=C21	2648.5	Standard non polar	33892256
Idalopirdine,1TMS,isomer #2	C[Si](C)(C)N1C=C(CCNCC2=CC=CC(OCC(F)(F)C(F)F)=C2)C2=CC=C(F)C=C21	2799.7	Standard polar	33892256
Idalopirdine,2TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2826.8	Semi standard non polar	33892256
Idalopirdine,2TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2708.3	Standard non polar	33892256
Idalopirdine,2TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2750.8	Standard polar	33892256
Idalopirdine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	3014.5	Semi standard non polar	33892256
Idalopirdine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2892.1	Standard non polar	33892256
Idalopirdine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2918.7	Standard polar	33892256
Idalopirdine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CCNCC2=CC=CC(OCC(F)(F)C(F)F)=C2)C2=CC=C(F)C=C21	2888.5	Semi standard non polar	33892256
Idalopirdine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CCNCC2=CC=CC(OCC(F)(F)C(F)F)=C2)C2=CC=C(F)C=C21	2827.9	Standard non polar	33892256
Idalopirdine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CCNCC2=CC=CC(OCC(F)(F)C(F)F)=C2)C2=CC=C(F)C=C21	2853.5	Standard polar	33892256
Idalopirdine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	3248.9	Semi standard non polar	33892256
Idalopirdine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	3045.1	Standard non polar	33892256
Idalopirdine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)CC1=CC=CC(OCC(F)(F)C(F)F)=C1	2902.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Idalopirdine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-6793000000-9e6083205d41a8dbd6f6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idalopirdine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 10V, Positive-QTOF	splash10-0f6t-0619000000-26029a45a2a379d8d6fe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 20V, Positive-QTOF	splash10-03di-0934000000-a91c22799adfe23b1305	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 40V, Positive-QTOF	splash10-0udi-0900000000-89cb12b5290b6a6895a6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 10V, Negative-QTOF	splash10-0002-0192000000-829486a501167862dfd8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 20V, Negative-QTOF	splash10-002b-0159000000-af25b8526ec58fe48a75	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 40V, Negative-QTOF	splash10-0fai-1930000000-e3d8e2e22ae4df584dbf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 10V, Positive-QTOF	splash10-0002-0109000000-06097e1b9d156c8a25c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 20V, Positive-QTOF	splash10-0gvk-0967000000-f2236ef10ea8bf84b768	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 40V, Positive-QTOF	splash10-03dm-1900000000-f70cb45c333c5edc14fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 10V, Negative-QTOF	splash10-0002-0009000000-b8db6b86e0b43dfba28a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 20V, Negative-QTOF	splash10-001i-0392000000-de4229216b4ef8454b7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idalopirdine 40V, Negative-QTOF	splash10-00di-0900000000-a21135b9bfd9f790ebcc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11957

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Idalopirdine

METLIN ID

Not Available

PubChem Compound

21071390

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Idalopirdine (HMDB0253371)

MOL for HMDB0253371 (Idalopirdine)

3D MOL for HMDB0253371 (Idalopirdine)

3D SDF for HMDB0253371 (Idalopirdine)

3D-SDF for HMDB0253371 (Idalopirdine)

PDB for HMDB0253371 (Idalopirdine)

3D PDB for HMDB0253371 (Idalopirdine)

SMILES for HMDB0253371 (Idalopirdine)

INCHI for HMDB0253371 (Idalopirdine)

Structure for HMDB0253371 (Idalopirdine)

3D Structure for HMDB0253371 (Idalopirdine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra