Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:54:31 UTC

Update Date

2021-09-26 23:11:10 UTC

HMDB ID

HMDB0255921

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Darolutamide

Description

Darolutamide belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on Darolutamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Darolutamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Darolutamide 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

  Mrv1652309112117542D          

 28 30  0  0  0  0            999 V2000
    1.2763   -4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -3.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -4.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -4.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -3.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402   -3.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607   -3.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -5.3681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -4.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -2.6952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -2.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -3.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -4.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
 11 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0255921
     RDKit          3D
Darolutamide
 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.3891   -2.6276   -4.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.8737   -2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.7590   -2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -2.0942   -0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175   -2.1530    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.3728    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -0.8469    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    0.0248    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.4348    2.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.2616    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    1.6907    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    2.5640    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    3.2511    2.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7059    1.3094    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    1.8570   -0.4242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    0.4684    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.3251   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.6185   -1.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.2776   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    0.6816   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.0365   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    1.1991   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.9892    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    2.0086    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    2.1296    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436    1.7163    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.3315    0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -0.9492   -0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.0563   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -2.8005   -4.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.6169   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.9378   -3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -3.0182   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -3.6698   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -2.6934    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.1612    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    0.0861    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    1.5889    3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    0.1869   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -2.4241   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    2.1429   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    3.0111    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    3.1296    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    1.3731    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    1.9807    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    0.7868    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.8406    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 17  4  1  0
 28 21  2  0
 16  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 16 39  1  0
 18 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

  Mrv1652309112117542D          

 28 30  0  0  0  0            999 V2000
    1.2763   -4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -3.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -4.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -4.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -3.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402   -3.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607   -3.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -5.3681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -4.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -2.6952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -2.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -3.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -4.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
 11 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255921

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN1C=CC(=N1)C1=CC(Cl)=C(C=C1)C#N)NC(=O)C1=NNC(=C1)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)

> <INCHI_KEY>
BLIJXOOIHRSQRB-UHFFFAOYSA-N

> <FORMULA>
C19H19ClN6O2

> <MOLECULAR_WEIGHT>
398.85

> <EXACT_MASS>
398.1258016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.82136495881977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl}-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.4461953819999995

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.883066996341586

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.811251697186993

> <JCHEM_PKA_STRONGEST_BASIC>
2.3672624465797076

> <JCHEM_POLAR_SURFACE_AREA>
119.62000000000002

> <JCHEM_REFRACTIVITY>
117.16250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl}-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255921
     RDKit          3D
Darolutamide
 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.3891   -2.6276   -4.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.8737   -2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.7590   -2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -2.0942   -0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175   -2.1530    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.3728    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -0.8469    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    0.0248    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.4348    2.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.2616    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    1.6907    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    2.5640    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    3.2511    2.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7059    1.3094    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    1.8570   -0.4242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    0.4684    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.3251   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.6185   -1.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.2776   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    0.6816   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.0365   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    1.1991   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.9892    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    2.0086    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    2.1296    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436    1.7163    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.3315    0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -0.9492   -0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.0563   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -2.8005   -4.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.6169   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.9378   -3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -3.0182   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -3.6698   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -2.6934    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.1612    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    0.0861    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    1.5889    3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    0.1869   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -2.4241   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    2.1429   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    3.0111    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    3.1296    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    1.3731    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    1.9807    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    0.7868    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.8406    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 17  4  1  0
 28 21  2  0
 16  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 16 39  1  0
 18 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.382  -8.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.049  -6.563   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.285  -7.333   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.446  -8.864   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.952  -9.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.722  -7.851   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.692  -6.706   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.254  -7.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.159  -8.936   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.691  -8.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.317  -7.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.412  -6.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.880  -6.283   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.848  -7.207   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -10.380  -7.046   0.000  0.00  0.00           N+0
HETATM   17 Cl   UNK     0      -7.596 -10.020   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0       3.716  -6.563   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.050  -7.333   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.050  -8.873   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.384  -6.563   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.545  -5.031   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       8.051  -4.711   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.821  -6.044   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.790  -7.189   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.352  -6.205   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.258  -4.960   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.979  -7.612   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15                                                            
CONECT   17   11                                                            
CONECT   18    2   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0255921
HETATM    1  C1  UNL     1      -0.389  -2.628  -4.034  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.028  -1.874  -2.773  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.962  -2.759  -2.015  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.406  -2.094  -0.783  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.818  -2.153   0.424  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.594  -1.373   1.258  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.654  -0.847   0.535  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.694   0.025   1.056  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.737   0.435   2.368  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.723   1.262   2.863  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.701   1.691   2.003  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.748   2.564   2.511  1.00  0.00           C  
HETATM   13  N2  UNL     1       7.594   3.251   2.901  1.00  0.00           N  
HETATM   14  C12 UNL     1       5.706   1.309   0.674  1.00  0.00           C  
HETATM   15 CL1  UNL     1       6.954   1.857  -0.424  1.00  0.00          CL  
HETATM   16  C13 UNL     1       4.686   0.468   0.212  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.483  -1.325  -0.708  1.00  0.00           N  
HETATM   18  N4  UNL     1      -1.135  -1.619  -1.947  1.00  0.00           N  
HETATM   19  C14 UNL     1      -1.521  -0.278  -1.683  1.00  0.00           C  
HETATM   20  O1  UNL     1      -0.865   0.682  -2.156  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.692  -0.037  -0.852  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.206   1.199  -0.496  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.316   0.989   0.295  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.197   2.009   0.914  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.929   2.130   2.415  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.544   1.716   0.766  1.00  0.00           O  
HETATM   27  N5  UNL     1      -4.439  -0.332   0.393  1.00  0.00           N  
HETATM   28  N6  UNL     1      -3.485  -0.949  -0.281  1.00  0.00           N  
HETATM   29  H1  UNL     1      -1.120  -2.056  -4.628  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.524  -2.800  -4.612  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.808  -3.617  -3.748  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.479  -0.938  -3.100  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.873  -3.018  -2.590  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.431  -3.670  -1.697  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.076  -2.693   0.697  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.457  -1.161   2.318  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.958   0.086   3.031  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.768   1.589   3.884  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.716   0.187  -0.831  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.684  -2.424  -1.551  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.780   2.143  -0.805  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.991   3.011   0.439  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.262   3.130   2.780  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.526   1.373   2.983  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.838   1.981   2.556  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.720   0.787   0.520  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.172  -0.841   0.918  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   18   32
CONECT    3    4   33   34
CONECT    4    5   17
CONECT    5    6    6   35
CONECT    6    7   36
CONECT    7    8   17   17
CONECT    8    9    9   16
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   14
CONECT   12   13   13   13
CONECT   14   15   16   16
CONECT   16   39
CONECT   18   19   40
CONECT   19   20   20   21
CONECT   21   22   28   28
CONECT   22   23   23   41
CONECT   23   24   27
CONECT   24   25   26   42
CONECT   25   43   44   45
CONECT   26   46
CONECT   27   28   47
END

HMDB0255921
     RDKit          3D
Darolutamide
 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.3891   -2.6276   -4.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.8737   -2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.7590   -2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -2.0942   -0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175   -2.1530    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.3728    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -0.8469    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    0.0248    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.4348    2.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.2616    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    1.6907    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    2.5640    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    3.2511    2.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7059    1.3094    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    1.8570   -0.4242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    0.4684    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.3251   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.6185   -1.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.2776   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    0.6816   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.0365   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    1.1991   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.9892    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    2.0086    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    2.1296    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436    1.7163    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.3315    0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -0.9492   -0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.0563   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -2.8005   -4.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.6169   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.9378   -3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -3.0182   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -3.6698   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -2.6934    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.1612    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    0.0861    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    1.5889    3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    0.1869   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -2.4241   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    2.1429   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    3.0111    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    3.1296    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    1.3731    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    1.9807    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    0.7868    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.8406    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 17  4  1  0
 28 21  2  0
 16  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 16 39  1  0
 18 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₉ClN₆O₂

Average Molecular Weight

398.85

Monoisotopic Molecular Weight

398.1258016

IUPAC Name

N-{1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl}-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

Traditional Name

N-{1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl}-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC(CN1C=CC(=N1)C1=CC(Cl)=C(C=C1)C#N)NC(=O)C1=NNC(=C1)C(C)O

InChI Identifier

InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)

InChI Key

BLIJXOOIHRSQRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
2-heteroaryl carboxamide
Benzonitrile
Pyrazole-5-carboxamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Azacycle
Carbonitrile
Nitrile
Organic oxygen compound
Organic nitrogen compound
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Cyanide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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: HMDB0255921)

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	3	ALOGPS
logP	2.45	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.16 m³·mol⁻¹	ChemAxon
Polarizability	41.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.776	30932474
DeepCCS	[M-H]-	191.419	30932474
DeepCCS	[M-2H]-	225.292	30932474
DeepCCS	[M+Na]+	200.379	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Darolutamide	CC(CN1C=CC(=N1)C1=CC(Cl)=C(C=C1)C#N)NC(=O)C1=NNC(=C1)C(C)O	4462.7	Standard polar	33892256
Darolutamide	CC(CN1C=CC(=N1)C1=CC(Cl)=C(C=C1)C#N)NC(=O)C1=NNC(=C1)C(C)O	3289.2	Standard non polar	33892256
Darolutamide	CC(CN1C=CC(=N1)C1=CC(Cl)=C(C=C1)C#N)NC(=O)C1=NNC(=C1)C(C)O	3721.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Darolutamide,2TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=N[NH]1	3574.1	Semi standard non polar	33892256
Darolutamide,2TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=N[NH]1	3386.3	Standard non polar	33892256
Darolutamide,2TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=N[NH]1	4662.9	Standard polar	33892256
Darolutamide,2TMS,isomer #2	CC(CN1C=CC(C2=CC=C(C#N)C(Cl)=C2)=N1)NC(=O)C1=NN([Si](C)(C)C)C(C(C)O[Si](C)(C)C)=C1	3747.4	Semi standard non polar	33892256
Darolutamide,2TMS,isomer #2	CC(CN1C=CC(C2=CC=C(C#N)C(Cl)=C2)=N1)NC(=O)C1=NN([Si](C)(C)C)C(C(C)O[Si](C)(C)C)=C1	3400.0	Standard non polar	33892256
Darolutamide,2TMS,isomer #2	CC(CN1C=CC(C2=CC=C(C#N)C(Cl)=C2)=N1)NC(=O)C1=NN([Si](C)(C)C)C(C(C)O[Si](C)(C)C)=C1	4850.5	Standard polar	33892256
Darolutamide,2TMS,isomer #3	CC(O)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=NN1[Si](C)(C)C	3639.5	Semi standard non polar	33892256
Darolutamide,2TMS,isomer #3	CC(O)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=NN1[Si](C)(C)C	3386.5	Standard non polar	33892256
Darolutamide,2TMS,isomer #3	CC(O)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=NN1[Si](C)(C)C	4817.1	Standard polar	33892256
Darolutamide,3TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=NN1[Si](C)(C)C	3616.4	Semi standard non polar	33892256
Darolutamide,3TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=NN1[Si](C)(C)C	3372.4	Standard non polar	33892256
Darolutamide,3TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C)=NN1[Si](C)(C)C	4396.5	Standard polar	33892256
Darolutamide,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=N[NH]1	3947.6	Semi standard non polar	33892256
Darolutamide,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=N[NH]1	3762.8	Standard non polar	33892256
Darolutamide,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=N[NH]1	4664.4	Standard polar	33892256
Darolutamide,2TBDMS,isomer #2	CC(CN1C=CC(C2=CC=C(C#N)C(Cl)=C2)=N1)NC(=O)C1=NN([Si](C)(C)C(C)(C)C)C(C(C)O[Si](C)(C)C(C)(C)C)=C1	4101.5	Semi standard non polar	33892256
Darolutamide,2TBDMS,isomer #2	CC(CN1C=CC(C2=CC=C(C#N)C(Cl)=C2)=N1)NC(=O)C1=NN([Si](C)(C)C(C)(C)C)C(C(C)O[Si](C)(C)C(C)(C)C)=C1	3812.3	Standard non polar	33892256
Darolutamide,2TBDMS,isomer #2	CC(CN1C=CC(C2=CC=C(C#N)C(Cl)=C2)=N1)NC(=O)C1=NN([Si](C)(C)C(C)(C)C)C(C(C)O[Si](C)(C)C(C)(C)C)=C1	4785.5	Standard polar	33892256
Darolutamide,2TBDMS,isomer #3	CC(O)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C	4033.0	Semi standard non polar	33892256
Darolutamide,2TBDMS,isomer #3	CC(O)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C	3781.8	Standard non polar	33892256
Darolutamide,2TBDMS,isomer #3	CC(O)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C	4709.6	Standard polar	33892256
Darolutamide,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C	4154.1	Semi standard non polar	33892256
Darolutamide,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C	3961.9	Standard non polar	33892256
Darolutamide,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC(C(=O)N(C(C)CN2C=CC(C3=CC=C(C#N)C(Cl)=C3)=N2)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C	4451.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Darolutamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-2924000000-6c7c57793a109d4bf1da	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Darolutamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Darolutamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Darolutamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Darolutamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Darolutamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Darolutamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Darolutamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58540516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Darolutamide

METLIN ID

Not Available

PubChem Compound

67171868

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 Darolutamide (HMDB0255921)

MOL for HMDB0255921 (Darolutamide)

3D MOL for HMDB0255921 (Darolutamide)

3D SDF for HMDB0255921 (Darolutamide)

3D-SDF for HMDB0255921 (Darolutamide)

PDB for HMDB0255921 (Darolutamide)

3D PDB for HMDB0255921 (Darolutamide)

SMILES for HMDB0255921 (Darolutamide)

INCHI for HMDB0255921 (Darolutamide)

Structure for HMDB0255921 (Darolutamide)

3D Structure for HMDB0255921 (Darolutamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra