Natural Product: NPC111233

Natural Product ID:  NPC111233
Common Name:   2,4-Dimethylaniline
IUPAC Name:   2,4-dimethylaniline
Synonyms:  
Molecular Formula:   C8H11N
Standard InCHIKey:  CZZZABOKJQXEBO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3
Canonical SMILES:  Cc1ccc(c(c1)C)N
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency = 1032.3 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 14715.7 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 79432.8 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30264.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 538.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 33957.2 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC111233 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.907 High Similarity NPC30445
0.875 High Similarity NPC176858
0.8736 High Similarity NPC262295
0.8652 High Similarity NPC191444
0.8539 High Similarity NPC173991
0.8261 Intermediate Similarity NPC108800
0.8043 Intermediate Similarity NPC78154
0.7927 Intermediate Similarity NPC271732
0.7765 Intermediate Similarity NPC301874
0.7586 Intermediate Similarity NPC325662
0.7586 Intermediate Similarity NPC98269
0.7404 Intermediate Similarity NPC172170
0.7333 Intermediate Similarity NPC302790
0.7294 Intermediate Similarity NPC219246
0.7283 Intermediate Similarity NPC134825
0.7241 Intermediate Similarity NPC113000
0.7241 Intermediate Similarity NPC122327
0.7241 Intermediate Similarity NPC112609
0.7238 Intermediate Similarity NPC434
0.7238 Intermediate Similarity NPC79618
0.7191 Intermediate Similarity NPC290638
0.7159 Intermediate Similarity NPC276699
0.7128 Intermediate Similarity NPC229477
0.7115 Intermediate Similarity NPC38262
0.7111 Intermediate Similarity NPC12857
0.7097 Intermediate Similarity NPC119677
0.7093 Intermediate Similarity NPC229235
0.7075 Intermediate Similarity NPC37584
0.7065 Intermediate Similarity NPC307456
0.7059 Intermediate Similarity NPC323726
0.7045 Intermediate Similarity NPC66775
0.7 Intermediate Similarity NPC314141
0.6966 Remote Similarity NPC98976
0.6939 Remote Similarity NPC92689
0.6923 Remote Similarity NPC291610
0.6915 Remote Similarity NPC15839
0.6889 Remote Similarity NPC139658
0.6889 Remote Similarity NPC271642
0.6857 Remote Similarity NPC178681
0.6829 Remote Similarity NPC147062
0.6814 Remote Similarity NPC313673
0.681 Remote Similarity NPC215519
0.6786 Remote Similarity NPC470550
0.6786 Remote Similarity NPC205652
0.6747 Remote Similarity NPC150196
0.6733 Remote Similarity NPC469330
0.6707 Remote Similarity NPC64270
0.6697 Remote Similarity NPC164802
0.6696 Remote Similarity NPC187036
0.6667 Remote Similarity NPC299134
0.6667 Remote Similarity NPC315403
0.6667 Remote Similarity NPC169016
0.6633 Remote Similarity NPC43655
0.6613 Remote Similarity NPC179365
0.6609 Remote Similarity NPC313449
0.6583 Remote Similarity NPC122718
0.6581 Remote Similarity NPC179605
0.6581 Remote Similarity NPC279385
0.6581 Remote Similarity NPC161052
0.6581 Remote Similarity NPC258787
0.6566 Remote Similarity NPC297532
0.6549 Remote Similarity NPC57051
0.6549 Remote Similarity NPC296163
0.6531 Remote Similarity NPC258046
0.6525 Remote Similarity NPC103292
0.6525 Remote Similarity NPC475915
0.6512 Remote Similarity NPC32312
0.65 Remote Similarity NPC107135
0.65 Remote Similarity NPC240134
0.6471 Remote Similarity NPC268534
0.6471 Remote Similarity NPC132146
0.6466 Remote Similarity NPC192209
0.6466 Remote Similarity NPC148140
0.6463 Remote Similarity NPC269586
0.6452 Remote Similarity NPC473587
0.6446 Remote Similarity NPC474926
0.6435 Remote Similarity NPC222982
0.6435 Remote Similarity NPC288232
0.6417 Remote Similarity NPC41174
0.641 Remote Similarity NPC228515
0.641 Remote Similarity NPC81561
0.641 Remote Similarity NPC264580
0.64 Remote Similarity NPC475428
0.6395 Remote Similarity NPC45756
0.6393 Remote Similarity NPC252794
0.6392 Remote Similarity NPC104070
0.6389 Remote Similarity NPC474430
0.6386 Remote Similarity NPC300345
0.6386 Remote Similarity NPC212114
0.6386 Remote Similarity NPC120441
0.6386 Remote Similarity NPC65873
0.6374 Remote Similarity NPC244738
0.6371 Remote Similarity NPC473762
0.6364 Remote Similarity NPC226794
0.6364 Remote Similarity NPC6107
0.6356 Remote Similarity NPC226143
0.6353 Remote Similarity NPC54368
0.6353 Remote Similarity NPC135924
0.6353 Remote Similarity NPC248705
0.6353 Remote Similarity NPC210849
0.6349 Remote Similarity NPC475450
0.6346 Remote Similarity NPC329430
0.6344 Remote Similarity NPC110264
0.6341 Remote Similarity NPC149436
0.6341 Remote Similarity NPC277704
0.6341 Remote Similarity NPC145754
0.631 Remote Similarity NPC8235
0.6303 Remote Similarity NPC316582
0.63 Remote Similarity NPC60408
0.6296 Remote Similarity NPC239854
0.6279 Remote Similarity NPC29680
0.6265 Remote Similarity NPC198841
0.6262 Remote Similarity NPC75496
0.625 Remote Similarity NPC289915
0.625 Remote Similarity NPC113837
0.625 Remote Similarity NPC476483
0.6239 Remote Similarity NPC147957
0.6235 Remote Similarity NPC169110
0.6222 Remote Similarity NPC213570
0.6222 Remote Similarity NPC139416
0.6222 Remote Similarity NPC246822
0.6218 Remote Similarity NPC162689
0.6218 Remote Similarity NPC54102
0.6218 Remote Similarity NPC177684
0.6218 Remote Similarity NPC291962
0.6214 Remote Similarity NPC470926
0.621 Remote Similarity NPC250361
0.6207 Remote Similarity NPC50266
0.6207 Remote Similarity NPC88566
0.6186 Remote Similarity NPC231986
0.6172 Remote Similarity NPC473930
0.6167 Remote Similarity NPC258531
0.6167 Remote Similarity NPC130931
0.6167 Remote Similarity NPC317564
0.6167 Remote Similarity NPC150323
0.6167 Remote Similarity NPC161956
0.6167 Remote Similarity NPC112373
0.6163 Remote Similarity NPC238023
0.6163 Remote Similarity NPC246588
0.6163 Remote Similarity NPC310758
0.616 Remote Similarity NPC122235
0.6154 Remote Similarity NPC317031
0.6148 Remote Similarity NPC254698
0.6142 Remote Similarity NPC22079
0.6139 Remote Similarity NPC473031
0.6136 Remote Similarity NPC198023
0.6136 Remote Similarity NPC155172
0.6129 Remote Similarity NPC322433
0.6118 Remote Similarity NPC36357
0.6118 Remote Similarity NPC114327
0.6116 Remote Similarity NPC257490
0.6111 Remote Similarity NPC472245
0.6111 Remote Similarity NPC477432
0.6087 Remote Similarity NPC193578
0.6087 Remote Similarity NPC135433
0.6087 Remote Similarity NPC280135
0.6087 Remote Similarity NPC158028
0.6087 Remote Similarity NPC226999
0.6087 Remote Similarity NPC39799
0.6087 Remote Similarity NPC87099
0.6087 Remote Similarity NPC1008
0.608 Remote Similarity NPC307437
0.608 Remote Similarity NPC72473
0.608 Remote Similarity NPC58827
0.6067 Remote Similarity NPC178527
0.6066 Remote Similarity NPC39818
0.6048 Remote Similarity NPC472244
0.6048 Remote Similarity NPC470343
0.6048 Remote Similarity NPC325013
0.6044 Remote Similarity NPC200936
0.6036 Remote Similarity NPC328877
0.6032 Remote Similarity NPC209389
0.6032 Remote Similarity NPC328590
0.6023 Remote Similarity NPC113670
0.6022 Remote Similarity NPC54269
0.6019 Remote Similarity NPC470877
0.6019 Remote Similarity NPC317642
0.6016 Remote Similarity NPC476687
0.6016 Remote Similarity NPC476689
0.6016 Remote Similarity NPC476685
0.6 Remote Similarity NPC267443
0.6 Remote Similarity NPC133162
0.6 Remote Similarity NPC229353
0.5985 Remote Similarity NPC83214
0.5982 Remote Similarity NPC313362
0.5981 Remote Similarity NPC471320
0.5981 Remote Similarity NPC471319
0.5978 Remote Similarity NPC251490
0.5968 Remote Similarity NPC317758
0.5968 Remote Similarity NPC192533
0.5962 Remote Similarity NPC141139
0.5962 Remote Similarity NPC78041
0.5962 Remote Similarity NPC471307
0.5962 Remote Similarity NPC209764
0.5962 Remote Similarity NPC121872
0.5962 Remote Similarity NPC159178
0.5962 Remote Similarity NPC74936
0.5954 Remote Similarity NPC198988
0.5952 Remote Similarity NPC478079
0.5943 Remote Similarity NPC291070

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC111233 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7723 Intermediate Similarity NPD564 Approved
0.7723 Intermediate Similarity NPD563 Approved
0.7619 Intermediate Similarity NPD294 Approved
0.7619 Intermediate Similarity NPD292 Approved
0.7476 Intermediate Similarity NPD990 Approved
0.7476 Intermediate Similarity NPD993 Approved
0.7426 Intermediate Similarity NPD4735 Approved
0.7426 Intermediate Similarity NPD1417 Approved
0.7426 Intermediate Similarity NPD4734 Approved
0.7426 Intermediate Similarity NPD1419 Approved
0.7404 Intermediate Similarity NPD2243 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD2244 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD2039 Approved
0.729 Intermediate Similarity NPD2999 Approved
0.729 Intermediate Similarity NPD2038 Approved
0.729 Intermediate Similarity NPD3001 Approved
0.7264 Intermediate Similarity NPD1107 Approved
0.7264 Intermediate Similarity NPD1108 Approved
0.7241 Intermediate Similarity NPD9590 Approved
0.7241 Intermediate Similarity NPD9592 Approved
0.7241 Intermediate Similarity NPD9593 Approved
0.7241 Intermediate Similarity NPD9594 Approved
0.7241 Intermediate Similarity NPD80 Approved
0.7241 Intermediate Similarity NPD9589 Approved
0.7241 Intermediate Similarity NPD9591 Approved
0.7241 Intermediate Similarity NPD9588 Approved
0.7143 Intermediate Similarity NPD3545 Approved
0.7143 Intermediate Similarity NPD3546 Approved
0.7091 Intermediate Similarity NPD1813 Discontinued
0.7075 Intermediate Similarity NPD4115 Approved
0.7075 Intermediate Similarity NPD6300 Approved
0.7075 Intermediate Similarity NPD6299 Approved
0.7075 Intermediate Similarity NPD4114 Approved
0.7069 Intermediate Similarity NPD1640 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD589 Approved
0.7033 Intermediate Similarity NPD590 Approved
0.7021 Intermediate Similarity NPD9395 Approved
0.7009 Intermediate Similarity NPD7156 Discontinued
0.7009 Intermediate Similarity NPD1721 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD2679 Approved
0.7009 Intermediate Similarity NPD2678 Approved
0.6991 Remote Similarity NPD1668 Clinical (unspecified phase)
0.6981 Remote Similarity NPD1064 Approved
0.6981 Remote Similarity NPD1065 Approved
0.6944 Remote Similarity NPD4116 Approved
0.6944 Remote Similarity NPD1539 Approved
0.6944 Remote Similarity NPD7633 Discontinued
0.6923 Remote Similarity NPD295 Approved
0.6923 Remote Similarity NPD9563 Approved
0.6923 Remote Similarity NPD79 Approved
0.6923 Remote Similarity NPD293 Approved
0.6923 Remote Similarity NPD296 Approved
0.6923 Remote Similarity NPD9564 Approved
0.6875 Remote Similarity NPD1723 Phase 2
0.6875 Remote Similarity NPD1720 Phase 2
0.6813 Remote Similarity NPD603 Approved
0.6807 Remote Similarity NPD6900 Discontinued
0.6804 Remote Similarity NPD780 Approved
0.6804 Remote Similarity NPD782 Approved
0.6804 Remote Similarity NPD783 Approved
0.6804 Remote Similarity NPD781 Approved
0.6757 Remote Similarity NPD1762 Approved
0.6757 Remote Similarity NPD1764 Approved
0.6754 Remote Similarity NPD299 Phase 3
0.6737 Remote Similarity NPD262 Approved
0.6737 Remote Similarity NPD263 Approved
0.6726 Remote Similarity NPD224 Phase 2
0.6721 Remote Similarity NPD3841 Phase 3
0.6721 Remote Similarity NPD4867 Approved
0.6721 Remote Similarity NPD4866 Approved
0.6697 Remote Similarity NPD477 Phase 1
0.6696 Remote Similarity NPD1216 Clinical (unspecified phase)
0.6696 Remote Similarity NPD3147 Approved
0.6696 Remote Similarity NPD2914 Approved
0.6696 Remote Similarity NPD3149 Approved
0.6696 Remote Similarity NPD2913 Approved
0.6696 Remote Similarity NPD23 Approved
0.6696 Remote Similarity NPD2659 Approved
0.6696 Remote Similarity NPD3150 Approved
0.6696 Remote Similarity NPD922 Approved
0.6696 Remote Similarity NPD3148 Approved
0.6696 Remote Similarity NPD2658 Approved
0.6667 Remote Similarity NPD9108 Approved
0.6667 Remote Similarity NPD507 Approved
0.6667 Remote Similarity NPD1236 Phase 3
0.6667 Remote Similarity NPD505 Clinical (unspecified phase)
0.6667 Remote Similarity NPD508 Approved
0.6637 Remote Similarity NPD5631 Phase 3
0.6636 Remote Similarity NPD3548 Approved
0.6609 Remote Similarity NPD7481 Approved
0.6609 Remote Similarity NPD7480 Approved
0.6607 Remote Similarity NPD181 Approved
0.6606 Remote Similarity NPD5253 Approved
0.6596 Remote Similarity NPD5372 Approved
0.6596 Remote Similarity NPD5371 Approved
0.6596 Remote Similarity NPD260 Discontinued
0.6579 Remote Similarity NPD2622 Approved
0.6569 Remote Similarity NPD463 Approved
0.6569 Remote Similarity NPD462 Approved
0.6569 Remote Similarity NPD464 Approved
0.6562 Remote Similarity NPD830 Approved
0.6562 Remote Similarity NPD831 Approved
0.6559 Remote Similarity NPD9393 Approved
0.6559 Remote Similarity NPD9397 Approved
0.6549 Remote Similarity NPD456 Approved
0.6538 Remote Similarity NPD9352 Approved
0.6525 Remote Similarity NPD1079 Discontinued
0.6525 Remote Similarity NPD1124 Approved
0.6525 Remote Similarity NPD1123 Approved
0.6522 Remote Similarity NPD1344 Phase 2
0.6505 Remote Similarity NPD5554 Approved
0.65 Remote Similarity NPD2938 Approved
0.65 Remote Similarity NPD2940 Approved
0.6496 Remote Similarity NPD1306 Clinical (unspecified phase)
0.6495 Remote Similarity NPD2539 Approved
0.6495 Remote Similarity NPD2538 Approved
0.6495 Remote Similarity NPD785 Approved
0.6446 Remote Similarity NPD2143 Discontinued
0.6446 Remote Similarity NPD1036 Approved
0.6442 Remote Similarity NPD2005 Discontinued
0.6429 Remote Similarity NPD9505 Clinical (unspecified phase)
0.6421 Remote Similarity NPD1617 Discontinued
0.6415 Remote Similarity NPD9353 Approved
0.641 Remote Similarity NPD18 Approved
0.6404 Remote Similarity NPD1378 Approved
0.6404 Remote Similarity NPD1377 Approved
0.6396 Remote Similarity NPD476 Approved
0.6392 Remote Similarity NPD2001 Discontinued
0.6387 Remote Similarity NPD1517 Clinical (unspecified phase)
0.6381 Remote Similarity NPD716 Approved
0.6379 Remote Similarity NPD2464 Approved
0.6379 Remote Similarity NPD2463 Approved
0.6379 Remote Similarity NPD2467 Approved
0.6379 Remote Similarity NPD1596 Approved
0.6374 Remote Similarity NPD9728 Phase 1
0.6356 Remote Similarity NPD1479 Clinical (unspecified phase)
0.6356 Remote Similarity NPD3498 Approved
0.6356 Remote Similarity NPD3499 Approved
0.6346 Remote Similarity NPD9188 Approved
0.6337 Remote Similarity NPD297 Approved
0.6337 Remote Similarity NPD9 Approved
0.6337 Remote Similarity NPD5656 Clinical (unspecified phase)
0.633 Remote Similarity NPD2795 Clinical (unspecified phase)
0.633 Remote Similarity NPD4936 Approved
0.633 Remote Similarity NPD4937 Approved
0.6325 Remote Similarity NPD457 Approved
0.6325 Remote Similarity NPD153 Clinical (unspecified phase)
0.6322 Remote Similarity NPD173 Clinical (unspecified phase)
0.632 Remote Similarity NPD947 Approved
0.632 Remote Similarity NPD6489 Phase 3
0.632 Remote Similarity NPD1001 Discontinued
0.6316 Remote Similarity NPD1052 Approved
0.6316 Remote Similarity NPD1051 Approved
0.6316 Remote Similarity NPD1053 Approved
0.6311 Remote Similarity NPD4408 Approved
0.6311 Remote Similarity NPD4407 Approved
0.6311 Remote Similarity NPD4405 Approved
0.6303 Remote Similarity NPD6892 Discontinued
0.6303 Remote Similarity NPD2340 Discontinued
0.63 Remote Similarity NPD4145 Approved
0.63 Remote Similarity NPD4146 Approved
0.629 Remote Similarity NPD3008 Approved
0.629 Remote Similarity NPD3012 Approved
0.629 Remote Similarity NPD3011 Approved
0.6286 Remote Similarity NPD1738 Approved
0.6286 Remote Similarity NPD2507 Clinical (unspecified phase)
0.6275 Remote Similarity NPD5915 Approved
0.6262 Remote Similarity NPD1946 Clinical (unspecified phase)
0.6261 Remote Similarity NPD5180 Approved
0.6261 Remote Similarity NPD5179 Approved
0.6261 Remote Similarity NPD5181 Approved
0.626 Remote Similarity NPD9567 Approved
0.626 Remote Similarity NPD572 Clinical (unspecified phase)
0.626 Remote Similarity NPD1949 Approved
0.626 Remote Similarity NPD1953 Discontinued
0.626 Remote Similarity NPD552 Approved
0.626 Remote Similarity NPD553 Approved
0.626 Remote Similarity NPD1950 Approved
0.625 Remote Similarity NPD1394 Approved
0.625 Remote Similarity NPD736 Approved
0.625 Remote Similarity NPD735 Approved
0.625 Remote Similarity NPD4542 Approved
0.625 Remote Similarity NPD4545 Approved
0.624 Remote Similarity NPD2919 Clinical (unspecified phase)
0.624 Remote Similarity NPD2918 Clinical (unspecified phase)
0.624 Remote Similarity NPD8263 Discontinued
0.6239 Remote Similarity NPD6660 Discontinued
0.623 Remote Similarity NPD9539 Approved
0.623 Remote Similarity NPD9541 Approved
0.622 Remote Similarity NPD1874 Clinical (unspecified phase)
0.6218 Remote Similarity NPD2210 Approved
0.6218 Remote Similarity NPD2212 Approved
0.6214 Remote Similarity NPD2997 Approved
0.6214 Remote Similarity NPD4543 Discontinued
0.6214 Remote Similarity NPD2998 Approved
0.6214 Remote Similarity NPD3000 Approved
0.6214 Remote Similarity NPD7160 Approved
0.621 Remote Similarity NPD1560 Clinical (unspecified phase)
0.619 Remote Similarity NPD665 Phase 2
0.6186 Remote Similarity NPD3035 Approved

Structure

External Identifiers

PubChem CID   7250
ChEMBL   CHEMBL1490826
ZINC  

Physicochemical Properties

Molecular Weight:  121.09
ALogP:  0.5341
MLogP:  2.23
XLogP:  2.412
# Rotatable Bonds:  3
Polar Surface Area:  26.02
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  9

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs