Natural Product: NPC240134

Natural Product ID:  NPC240134
Common Name:   2,3-Dichloroaniline
IUPAC Name:   2,3-dichloroaniline
Synonyms:  
Molecular Formula:   C6H5Cl2N
Standard InCHIKey:  BRPSAOUFIJSKOT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
Canonical SMILES:  Clc1c(N)cccc1Cl
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
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency 8.9 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 NPC240134 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
0.7857 Intermediate Similarity NPC316435
0.7831 Intermediate Similarity NPC271732
0.7471 Intermediate Similarity NPC301874
0.6966 Remote Similarity NPC66775
0.6867 Remote Similarity NPC134584
0.6842 Remote Similarity NPC134825
0.6822 Remote Similarity NPC313810
0.6701 Remote Similarity NPC229477
0.6566 Remote Similarity NPC262295
0.6566 Remote Similarity NPC43655
0.65 Remote Similarity NPC111233
0.65 Remote Similarity NPC30445
0.65 Remote Similarity NPC297532
0.6466 Remote Similarity NPC125416
0.6458 Remote Similarity NPC307456
0.6436 Remote Similarity NPC315403
0.6436 Remote Similarity NPC173991
0.6436 Remote Similarity NPC107135
0.6436 Remote Similarity NPC176858
0.6373 Remote Similarity NPC191444
0.6373 Remote Similarity NPC92689
0.6327 Remote Similarity NPC15839
0.625 Remote Similarity NPC108800
0.6235 Remote Similarity NPC18259
0.6235 Remote Similarity NPC119076
0.5963 Remote Similarity NPC317642
0.5906 Remote Similarity NPC469949
0.5905 Remote Similarity NPC78154
0.5856 Remote Similarity NPC70201
0.5752 Remote Similarity NPC474430
0.5752 Remote Similarity NPC311660
0.5745 Remote Similarity NPC219246
0.5741 Remote Similarity NPC476483
0.5736 Remote Similarity NPC321053
0.5726 Remote Similarity NPC317564
0.5714 Remote Similarity NPC325662
0.5714 Remote Similarity NPC98269
0.5702 Remote Similarity NPC328877
0.5702 Remote Similarity NPC38262
0.5702 Remote Similarity NPC256838
0.5691 Remote Similarity NPC320656
0.5652 Remote Similarity NPC313362
0.5603 Remote Similarity NPC24060

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC240134 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
0.7879 Intermediate Similarity NPD9475 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD1171 Approved
0.7308 Intermediate Similarity NPD233 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD541 Approved
0.7196 Intermediate Similarity NPD916 Discontinued
0.7129 Intermediate Similarity NPD9070 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD190 Phase 1
0.6607 Remote Similarity NPD526 Approved
0.6555 Remote Similarity NPD9527 Approved
0.6555 Remote Similarity NPD9528 Approved
0.6549 Remote Similarity NPD560 Approved
0.6549 Remote Similarity NPD561 Approved
0.6496 Remote Similarity NPD9700 Clinical (unspecified phase)
0.6466 Remote Similarity NPD5244 Approved
0.6466 Remote Similarity NPD9720 Approved
0.6466 Remote Similarity NPD5243 Approved
0.6466 Remote Similarity NPD9719 Approved
0.6466 Remote Similarity NPD5245 Approved
0.6455 Remote Similarity NPD9699 Approved
0.6436 Remote Similarity NPD9108 Approved
0.6356 Remote Similarity NPD726 Discontinued
0.6348 Remote Similarity NPD452 Phase 1
0.6348 Remote Similarity NPD453 Phase 1
0.6327 Remote Similarity NPD263 Approved
0.6327 Remote Similarity NPD262 Approved
0.625 Remote Similarity NPD9467 Clinical (unspecified phase)
0.6218 Remote Similarity NPD9476 Approved
0.621 Remote Similarity NPD525 Clinical (unspecified phase)
0.6202 Remote Similarity NPD4770 Approved
0.6202 Remote Similarity NPD4769 Approved
0.619 Remote Similarity NPD462 Approved
0.619 Remote Similarity NPD464 Approved
0.619 Remote Similarity NPD463 Approved
0.6132 Remote Similarity NPD9188 Approved
0.6034 Remote Similarity NPD1935 Phase 3
0.6033 Remote Similarity NPD3498 Approved
0.6033 Remote Similarity NPD3499 Approved
0.6019 Remote Similarity NPD716 Approved
0.6019 Remote Similarity NPD9352 Approved
0.5963 Remote Similarity NPD9304 Approved
0.5935 Remote Similarity NPD9252 Approved
0.5923 Remote Similarity NPD9686 Discontinued
0.592 Remote Similarity NPD2940 Approved
0.592 Remote Similarity NPD2938 Approved
0.5909 Remote Similarity NPD9353 Approved
0.5906 Remote Similarity NPD6712 Approved
0.5906 Remote Similarity NPD6713 Approved
0.5902 Remote Similarity NPD9246 Approved
0.5887 Remote Similarity NPD2449 Approved
0.5887 Remote Similarity NPD2448 Approved
0.5882 Remote Similarity NPD440 Clinical (unspecified phase)
0.5846 Remote Similarity NPD2033 Phase 2
0.5833 Remote Similarity NPD652 Clinical (unspecified phase)
0.5827 Remote Similarity NPD1836 Discontinued
0.5827 Remote Similarity NPD451 Clinical (unspecified phase)
0.5827 Remote Similarity NPD9499 Clinical (unspecified phase)
0.5818 Remote Similarity NPD9270 Clinical (unspecified phase)
0.5798 Remote Similarity NPD2665 Clinical (unspecified phase)
0.5794 Remote Similarity NPD1885 Approved
0.5789 Remote Similarity NPD406 Approved
0.5789 Remote Similarity NPD1206 Approved
0.5789 Remote Similarity NPD1207 Approved
0.5789 Remote Similarity NPD407 Approved
0.5758 Remote Similarity NPD1106 Discontinued
0.5748 Remote Similarity NPD986 Discontinued
0.5741 Remote Similarity NPD1394 Approved
0.5739 Remote Similarity NPD448 Clinical (unspecified phase)
0.5739 Remote Similarity NPD449 Clinical (unspecified phase)
0.5736 Remote Similarity NPD9282 Approved
0.5726 Remote Similarity NPD1299 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1228 Phase 2
0.5714 Remote Similarity NPD1498 Approved
0.5702 Remote Similarity NPD2795 Clinical (unspecified phase)
0.5691 Remote Similarity NPD2396 Approved
0.5691 Remote Similarity NPD2395 Approved
0.5688 Remote Similarity NPD665 Phase 2
0.5672 Remote Similarity NPD2032 Discontinued
0.5672 Remote Similarity NPD2867 Approved
0.5672 Remote Similarity NPD2399 Clinical (unspecified phase)
0.5662 Remote Similarity NPD1209 Approved
0.5662 Remote Similarity NPD1205 Approved
0.5659 Remote Similarity NPD4015 Approved
0.5659 Remote Similarity NPD4014 Approved
0.5659 Remote Similarity NPD4013 Approved
0.5615 Remote Similarity NPD9701 Discontinued
0.5603 Remote Similarity NPD990 Approved
0.5603 Remote Similarity NPD993 Approved

Structure

External Identifiers

PubChem CID   11844
ChEMBL   CHEMBL1889723
ZINC  

Physicochemical Properties

Molecular Weight:  160.98
ALogP:  0.7387
MLogP:  1.79
XLogP:  1.958
# Rotatable Bonds:  3
Polar Surface Area:  26.02
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  9

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