Natural Product: NPC198401

Natural Product ID:  NPC198401
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H17N3O3
Standard InCHIKey:  MLEAYJRUKNTODR-KRWDZBQOSA-N
Standard InCHI:  InChI=1S/C20H17N3O3/c1-26-12-8-9-15-14(11-12)20(25)23-16-6-3-2-5-13(16)19(24)22-10-4-7-17(22)18(23)21-15/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3/t17-/m0/s1
Canonical SMILES:  COc1ccc2c(c1)c(=O)n1c(n2)[C@@H]2CCCN2C(=O)c2c1cccc2
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
NPO14094 Aspergillus ochraceus Species Aspergillaceae Eukaryota PMID[16156520]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 1500 nM 24012711

  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 NPC198401 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
0.8251 Intermediate Similarity NPC314659
0.8229 Intermediate Similarity NPC93653
0.8197 Intermediate Similarity NPC197335
0.8138 Intermediate Similarity NPC92803
0.8032 Intermediate Similarity NPC18890
0.802 Intermediate Similarity NPC16249
0.8019 Intermediate Similarity NPC157931
0.8 Intermediate Similarity NPC270301
0.7933 Intermediate Similarity NPC257851
0.7831 Intermediate Similarity NPC87391
0.7692 Intermediate Similarity NPC471130
0.7585 Intermediate Similarity NPC313327
0.7582 Intermediate Similarity NPC88970
0.7566 Intermediate Similarity NPC85613
0.7566 Intermediate Similarity NPC5167
0.7559 Intermediate Similarity NPC471762
0.7477 Intermediate Similarity NPC66777
0.7405 Intermediate Similarity NPC299582
0.7371 Intermediate Similarity NPC150308
0.7299 Intermediate Similarity NPC248601
0.7259 Intermediate Similarity NPC471195
0.7259 Intermediate Similarity NPC471196
0.7251 Intermediate Similarity NPC244425
0.7251 Intermediate Similarity NPC471197
0.7251 Intermediate Similarity NPC15384
0.7249 Intermediate Similarity NPC303374
0.7233 Intermediate Similarity NPC478075
0.7225 Intermediate Similarity NPC300299
0.7225 Intermediate Similarity NPC475607
0.722 Intermediate Similarity NPC163829
0.7217 Intermediate Similarity NPC471198
0.7202 Intermediate Similarity NPC283810
0.7188 Intermediate Similarity NPC474081
0.7178 Intermediate Similarity NPC71124
0.7173 Intermediate Similarity NPC475594
0.7171 Intermediate Similarity NPC295548
0.7164 Intermediate Similarity NPC472539
0.7164 Intermediate Similarity NPC472540
0.7164 Intermediate Similarity NPC470787
0.7159 Intermediate Similarity NPC207554
0.7158 Intermediate Similarity NPC471648
0.7151 Intermediate Similarity NPC207428
0.7129 Intermediate Similarity NPC472541
0.7129 Intermediate Similarity NPC472542
0.7129 Intermediate Similarity NPC471304
0.7115 Intermediate Similarity NPC285192
0.711 Intermediate Similarity NPC478078
0.7101 Intermediate Similarity NPC225400
0.7097 Intermediate Similarity NPC154478
0.7097 Intermediate Similarity NPC301163
0.7081 Intermediate Similarity NPC84317
0.7071 Intermediate Similarity NPC473815
0.7071 Intermediate Similarity NPC21425
0.7067 Intermediate Similarity NPC471155
0.7067 Intermediate Similarity NPC470786
0.7067 Intermediate Similarity NPC472538
0.7065 Intermediate Similarity NPC254957
0.7062 Intermediate Similarity NPC474041
0.7062 Intermediate Similarity NPC475761
0.7059 Intermediate Similarity NPC5374
0.7053 Intermediate Similarity NPC268077
0.7044 Intermediate Similarity NPC316282
0.7033 Intermediate Similarity NPC270241
0.7026 Intermediate Similarity NPC475685
0.7024 Intermediate Similarity NPC138830
0.7019 Intermediate Similarity NPC158551
0.7006 Intermediate Similarity NPC83214
0.7005 Intermediate Similarity NPC207971
0.7 Intermediate Similarity NPC45389
0.6995 Remote Similarity NPC144691
0.6991 Remote Similarity NPC323969
0.6977 Remote Similarity NPC96321
0.6973 Remote Similarity NPC471132
0.6971 Remote Similarity NPC266425
0.6965 Remote Similarity NPC1820
0.6931 Remote Similarity NPC257763
0.6927 Remote Similarity NPC100863
0.6923 Remote Similarity NPC9373
0.6923 Remote Similarity NPC324445
0.6923 Remote Similarity NPC311906
0.6923 Remote Similarity NPC41216
0.6915 Remote Similarity NPC174629
0.6897 Remote Similarity NPC203972
0.6891 Remote Similarity NPC85482
0.6872 Remote Similarity NPC82548
0.6849 Remote Similarity NPC220851
0.6847 Remote Similarity NPC473004
0.6845 Remote Similarity NPC112937
0.6842 Remote Similarity NPC473460
0.6832 Remote Similarity NPC5630
0.6822 Remote Similarity NPC472098
0.6816 Remote Similarity NPC471316
0.681 Remote Similarity NPC475147
0.68 Remote Similarity NPC473007
0.6798 Remote Similarity NPC22476
0.6794 Remote Similarity NPC295898
0.6792 Remote Similarity NPC207873
0.6792 Remote Similarity NPC100573
0.6791 Remote Similarity NPC295021
0.678 Remote Similarity NPC162417
0.678 Remote Similarity NPC316104
0.6777 Remote Similarity NPC477161
0.6774 Remote Similarity NPC126556
0.6765 Remote Similarity NPC204970
0.6758 Remote Similarity NPC472099
0.6758 Remote Similarity NPC308197
0.6757 Remote Similarity NPC242000
0.6749 Remote Similarity NPC473569
0.6745 Remote Similarity NPC53344
0.674 Remote Similarity NPC2823
0.6734 Remote Similarity NPC472163
0.6734 Remote Similarity NPC28368
0.6731 Remote Similarity NPC106118
0.673 Remote Similarity NPC14339
0.6726 Remote Similarity NPC172222
0.6725 Remote Similarity NPC475816
0.672 Remote Similarity NPC470708
0.6718 Remote Similarity NPC355
0.6715 Remote Similarity NPC471199
0.6713 Remote Similarity NPC74562
0.6713 Remote Similarity NPC316181
0.6713 Remote Similarity NPC151781
0.6712 Remote Similarity NPC122886
0.6702 Remote Similarity NPC27904
0.6699 Remote Similarity NPC127178
0.6699 Remote Similarity NPC230313
0.6696 Remote Similarity NPC194740
0.6683 Remote Similarity NPC116007
0.6683 Remote Similarity NPC262725
0.6682 Remote Similarity NPC471561
0.6682 Remote Similarity NPC475133
0.6667 Remote Similarity NPC315498
0.6667 Remote Similarity NPC10732
0.6667 Remote Similarity NPC473008
0.6667 Remote Similarity NPC250476
0.6667 Remote Similarity NPC230942
0.665 Remote Similarity NPC288305
0.6649 Remote Similarity NPC471652
0.6649 Remote Similarity NPC117032
0.6648 Remote Similarity NPC29650
0.6638 Remote Similarity NPC314702
0.6637 Remote Similarity NPC115588
0.6635 Remote Similarity NPC474077
0.6632 Remote Similarity NPC189116
0.662 Remote Similarity NPC45190
0.662 Remote Similarity NPC82541
0.662 Remote Similarity NPC471191
0.662 Remote Similarity NPC300156
0.6619 Remote Similarity NPC67904
0.6619 Remote Similarity NPC329793
0.6618 Remote Similarity NPC243626
0.6615 Remote Similarity NPC471651
0.6611 Remote Similarity NPC138365
0.661 Remote Similarity NPC231382
0.6608 Remote Similarity NPC474192
0.6608 Remote Similarity NPC475720
0.66 Remote Similarity NPC39822
0.6599 Remote Similarity NPC73280
0.6598 Remote Similarity NPC70172
0.6594 Remote Similarity NPC477549
0.6591 Remote Similarity NPC303658
0.6591 Remote Similarity NPC473041
0.659 Remote Similarity NPC159815
0.659 Remote Similarity NPC264176
0.659 Remote Similarity NPC119722
0.6589 Remote Similarity NPC308943
0.6589 Remote Similarity NPC243850
0.6579 Remote Similarity NPC329631
0.6575 Remote Similarity NPC122553
0.6567 Remote Similarity NPC116096
0.656 Remote Similarity NPC473006
0.6558 Remote Similarity NPC329567
0.6558 Remote Similarity NPC330683
0.6557 Remote Similarity NPC471574
0.6555 Remote Similarity NPC470021
0.6546 Remote Similarity NPC113056
0.6546 Remote Similarity NPC138293
0.6545 Remote Similarity NPC471649
0.6545 Remote Similarity NPC305984
0.6544 Remote Similarity NPC295479
0.6544 Remote Similarity NPC220241
0.6533 Remote Similarity NPC476436
0.6533 Remote Similarity NPC8467
0.653 Remote Similarity NPC16066
0.653 Remote Similarity NPC55470
0.6524 Remote Similarity NPC234933
0.652 Remote Similarity NPC83511
0.6517 Remote Similarity NPC70092
0.6516 Remote Similarity NPC87560
0.6516 Remote Similarity NPC195120
0.6512 Remote Similarity NPC198160
0.6512 Remote Similarity NPC193238
0.6503 Remote Similarity NPC204156
0.6502 Remote Similarity NPC280799
0.6502 Remote Similarity NPC21429
0.65 Remote Similarity NPC469928
0.6495 Remote Similarity NPC133470
0.6495 Remote Similarity NPC191863
0.6495 Remote Similarity NPC289776
0.649 Remote Similarity NPC471825

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC198401 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
0.8503 High Similarity NPD5515 Phase 2
0.837 Intermediate Similarity NPD4515 Suspended
0.809 Intermediate Similarity NPD7225 Discontinued
0.7688 Intermediate Similarity NPD3802 Phase 3
0.7594 Intermediate Similarity NPD5603 Clinical (unspecified phase)
0.7488 Intermediate Similarity NPD7559 Phase 2
0.7474 Intermediate Similarity NPD6608 Clinical (unspecified phase)
0.7473 Intermediate Similarity NPD5183 Approved
0.7473 Intermediate Similarity NPD5186 Approved
0.7436 Intermediate Similarity NPD5896 Clinical (unspecified phase)
0.7411 Intermediate Similarity NPD3631 Phase 3
0.7394 Intermediate Similarity NPD5078 Clinical (unspecified phase)
0.7366 Intermediate Similarity NPD4154 Approved
0.7358 Intermediate Similarity NPD5923 Phase 1
0.7343 Intermediate Similarity NPD6567 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD6021 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD5071 Phase 2
0.7258 Intermediate Similarity NPD6533 Clinical (unspecified phase)
0.7243 Intermediate Similarity NPD8311 Discontinued
0.7212 Intermediate Similarity NPD4997 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD7660 Clinical (unspecified phase)
0.7202 Intermediate Similarity NPD6654 Clinical (unspecified phase)
0.7173 Intermediate Similarity NPD5966 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD3416 Discontinued
0.7151 Intermediate Similarity NPD1920 Approved
0.7151 Intermediate Similarity NPD1919 Approved
0.715 Intermediate Similarity NPD6046 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6874 Approved
0.7123 Intermediate Similarity NPD5025 Approved
0.7122 Intermediate Similarity NPD6511 Phase 1
0.7122 Intermediate Similarity NPD6510 Phase 1
0.7097 Intermediate Similarity NPD6737 Phase 2
0.7097 Intermediate Similarity NPD6738 Phase 2
0.7091 Intermediate Similarity NPD3442 Approved
0.7091 Intermediate Similarity NPD3441 Approved
0.7039 Intermediate Similarity NPD7071 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD7255 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD6478 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3591 Approved
0.7 Intermediate Similarity NPD3592 Approved
0.6995 Remote Similarity NPD7449 Clinical (unspecified phase)
0.6991 Remote Similarity NPD6242 Discontinued
0.6986 Remote Similarity NPD5143 Clinical (unspecified phase)
0.698 Remote Similarity NPD4539 Phase 1
0.6968 Remote Similarity NPD6199 Discontinued
0.6967 Remote Similarity NPD5860 Discontinued
0.6963 Remote Similarity NPD2821 Approved
0.6963 Remote Similarity NPD6379 Discontinued
0.6959 Remote Similarity NPD4020 Clinical (unspecified phase)
0.6957 Remote Similarity NPD4558 Phase 2
0.694 Remote Similarity NPD4939 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5600 Discontinued
0.6915 Remote Similarity NPD5294 Clinical (unspecified phase)
0.6907 Remote Similarity NPD6720 Clinical (unspecified phase)
0.6891 Remote Similarity NPD5680 Clinical (unspecified phase)
0.6888 Remote Similarity NPD5900 Clinical (unspecified phase)
0.6884 Remote Similarity NPD8149 Discontinued
0.6883 Remote Similarity NPD6172 Clinical (unspecified phase)
0.6881 Remote Similarity NPD5871 Discontinued
0.6881 Remote Similarity NPD5042 Phase 1
0.6878 Remote Similarity NPD5967 Approved
0.6875 Remote Similarity NPD3983 Phase 3
0.6875 Remote Similarity NPD3106 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6457 Approved
0.6875 Remote Similarity NPD3984 Clinical (unspecified phase)
0.686 Remote Similarity NPD4491 Clinical (unspecified phase)
0.6853 Remote Similarity NPD6293 Clinical (unspecified phase)
0.6845 Remote Similarity NPD4987 Clinical (unspecified phase)
0.6837 Remote Similarity NPD5293 Phase 2
0.6837 Remote Similarity NPD3793 Phase 3
0.6837 Remote Similarity NPD5521 Clinical (unspecified phase)
0.6834 Remote Similarity NPD5917 Clinical (unspecified phase)
0.6831 Remote Similarity NPD1305 Clinical (unspecified phase)
0.6827 Remote Similarity NPD6238 Discontinued
0.6825 Remote Similarity NPD2842 Clinical (unspecified phase)
0.6821 Remote Similarity NPD7032 Approved
0.6818 Remote Similarity NPD2950 Approved
0.6818 Remote Similarity NPD2949 Approved
0.6814 Remote Similarity NPD5469 Phase 3
0.6809 Remote Similarity NPD6855 Clinical (unspecified phase)
0.6806 Remote Similarity NPD5562 Approved
0.6806 Remote Similarity NPD5561 Approved
0.6798 Remote Similarity NPD7560 Approved
0.6796 Remote Similarity NPD4423 Clinical (unspecified phase)
0.6794 Remote Similarity NPD6795 Clinical (unspecified phase)
0.6792 Remote Similarity NPD4082 Approved
0.6787 Remote Similarity NPD7545 Clinical (unspecified phase)
0.6781 Remote Similarity NPD7588 Discontinued
0.6777 Remote Similarity NPD7174 Clinical (unspecified phase)
0.6776 Remote Similarity NPD6017 Discontinued
0.6774 Remote Similarity NPD3949 Clinical (unspecified phase)
0.6762 Remote Similarity NPD5513 Phase 2
0.6759 Remote Similarity NPD3257 Approved
0.6757 Remote Similarity NPD4942 Approved
0.6757 Remote Similarity NPD7186 Phase 3
0.6753 Remote Similarity NPD7206 Clinical (unspecified phase)
0.6749 Remote Similarity NPD6136 Phase 2
0.6746 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6746 Remote Similarity NPD6321 Discontinued
0.6733 Remote Similarity NPD4084 Clinical (unspecified phase)
0.6731 Remote Similarity NPD5882 Clinical (unspecified phase)
0.6731 Remote Similarity NPD4118 Clinical (unspecified phase)
0.6731 Remote Similarity NPD1880 Phase 3
0.6716 Remote Similarity NPD6557 Phase 2
0.6715 Remote Similarity NPD5591 Approved
0.6714 Remote Similarity NPD956 Clinical (unspecified phase)
0.6713 Remote Similarity NPD4356 Discontinued
0.6712 Remote Similarity NPD3258 Approved
0.6711 Remote Similarity NPD8157 Clinical (unspecified phase)
0.67 Remote Similarity NPD5620 Clinical (unspecified phase)
0.67 Remote Similarity NPD7291 Discontinued
0.67 Remote Similarity NPD7855 Clinical (unspecified phase)
0.67 Remote Similarity NPD2792 Approved
0.6698 Remote Similarity NPD4493 Discontinued
0.6698 Remote Similarity NPD7607 Clinical (unspecified phase)
0.6698 Remote Similarity NPD5601 Phase 2
0.6698 Remote Similarity NPD683 Approved
0.6697 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6696 Remote Similarity NPD5271 Approved
0.6696 Remote Similarity NPD5273 Approved
0.6695 Remote Similarity NPD5867 Clinical (unspecified phase)
0.6684 Remote Similarity NPD1861 Discovery
0.6684 Remote Similarity NPD4796 Discontinued
0.6682 Remote Similarity NPD4897 Phase 2
0.6682 Remote Similarity NPD5149 Phase 2
0.6682 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6682 Remote Similarity NPD3783 Clinical (unspecified phase)
0.6682 Remote Similarity NPD7064 Clinical (unspecified phase)
0.6682 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6681 Remote Similarity NPD7797 Approved
0.6681 Remote Similarity NPD7796 Approved
0.6667 Remote Similarity NPD4492 Approved
0.6667 Remote Similarity NPD1743 Approved
0.6667 Remote Similarity NPD3964 Approved
0.6667 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6667 Remote Similarity NPD19 Approved
0.6667 Remote Similarity NPD4429 Discontinued
0.6667 Remote Similarity NPD743 Approved
0.6667 Remote Similarity NPD7546 Discontinued
0.6667 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4494 Approved
0.6667 Remote Similarity NPD5670 Approved
0.6667 Remote Similarity NPD1742 Approved
0.6652 Remote Similarity NPD8017 Clinical (unspecified phase)
0.6652 Remote Similarity NPD8016 Phase 3
0.6652 Remote Similarity NPD6223 Clinical (unspecified phase)
0.6651 Remote Similarity NPD7439 Clinical (unspecified phase)
0.6651 Remote Similarity NPD3392 Approved
0.6649 Remote Similarity NPD3248 Phase 1
0.6649 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6649 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6648 Remote Similarity NPD2791 Discontinued
0.6636 Remote Similarity NPD7467 Discontinued
0.6636 Remote Similarity NPD6366 Clinical (unspecified phase)
0.6635 Remote Similarity NPD7238 Clinical (unspecified phase)
0.6634 Remote Similarity NPD5994 Discontinued
0.6634 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6633 Remote Similarity NPD795 Clinical (unspecified phase)
0.6633 Remote Similarity NPD1165 Clinical (unspecified phase)
0.6632 Remote Similarity NPD3789 Approved
0.6632 Remote Similarity NPD2366 Approved
0.663 Remote Similarity NPD5481 Discontinued
0.6619 Remote Similarity NPD6612 Phase 2
0.6619 Remote Similarity NPD8164 Clinical (unspecified phase)
0.6616 Remote Similarity NPD6645 Clinical (unspecified phase)
0.6616 Remote Similarity NPD1544 Phase 1
0.6606 Remote Similarity NPD3437 Discontinued
0.6605 Remote Similarity NPD3874 Discontinued
0.6602 Remote Similarity NPD7569 Approved
0.6602 Remote Similarity NPD7570 Approved
0.6599 Remote Similarity NPD6894 Phase 1
0.6599 Remote Similarity NPD7443 Clinical (unspecified phase)
0.6596 Remote Similarity NPD1670 Discontinued
0.6592 Remote Similarity NPD7278 Phase 2
0.6592 Remote Similarity NPD7279 Phase 2
0.659 Remote Similarity NPD7178 Clinical (unspecified phase)
0.659 Remote Similarity NPD3888 Discontinued
0.6589 Remote Similarity NPD7043 Discontinued
0.6588 Remote Similarity NPD5552 Discontinued
0.6585 Remote Similarity NPD5114 Approved
0.6585 Remote Similarity NPD4258 Approved
0.6585 Remote Similarity NPD4259 Approved
0.6585 Remote Similarity NPD2410 Phase 2
0.6585 Remote Similarity NPD5112 Approved
0.6585 Remote Similarity NPD5113 Approved
0.6582 Remote Similarity NPD5847 Phase 1
0.6581 Remote Similarity NPD6397 Phase 3
0.6579 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6579 Remote Similarity NPD7072 Phase 2
0.6578 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6564 Remote Similarity NPD2341 Discontinued
0.6562 Remote Similarity NPD4132 Clinical (unspecified phase)
0.6562 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6561 Remote Similarity NPD950 Clinical (unspecified phase)
0.656 Remote Similarity NPD3945 Discontinued
0.656 Remote Similarity NPD4455 Discontinued
0.6559 Remote Similarity NPD1524 Phase 1
0.6558 Remote Similarity NPD3472 Approved
0.6558 Remote Similarity NPD2906 Approved
0.6558 Remote Similarity NPD2907 Approved

Structure

External Identifiers

PubChem CID   46184995
ChEMBL   CHEMBL2435957
ZINC  

Physicochemical Properties

Molecular Weight:  347.13
ALogP:  -2.0082
MLogP:  3
XLogP:  3.087
# Rotatable Bonds:  2
Polar Surface Area:  62.21
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  26

Download Data

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