NPASS Natural Product

Natural Product: NPC469748

Natural Product ID:	NPC469748
Common Name:	Triptonine B
IUPAC Name:
Synonyms:	Triptonine B
Molecular Formula:	C44H53NO22
Standard InCHIKey:	CSJIHBJWGQPLPI-LUBZDXBGSA-N
Standard InCHI:	InChI=1S/C44H53NO22/c1-18-10-11-27(50)25(14-28(51)58-9)38(54)60-17-43-35(63-22(5)48)31(65-37(18)53)29-33(62-21(4)47)44(43)42(8,57)34(32(61-20(3)46)36(43)64-23(6)49)66-40(56)30(52)19(2)24-12-13-45-15-26(24)39(55)59-16-41(29,7)67-44/h12-13,15,18-19,25,29-36,52,57H,10-11,14,16-17H2,1-9H3/t18-,19+,25+,29+,30+,31+,32-,33+,34-,35+,36-,41-,42-,43+,44-/m0/s1
Canonical SMILES:	COC(=O)C[C@H]1C(=O)OC[C@@]23[C@H](OC(=O)C)[C@H](OC(=O)[C@H](CCC1=O)C)[C@@H]1[C@H]([C@]43O[C@@]1(C)COC(=O)c1c([C@H]([C@H](C(=O)O[C@@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)[C@]4(C)O)O)C)ccnc1)OC(=O)C
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
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	Roots			PMID[16989518]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	Root barks	Kunming, Yunnan, China		PMID[10757718]

Biological Activity

Activity Type	# Activity
EC50	3
IC50	2
Others	2

Activity Type	# Activity
Cell Line	2
Organism	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	0.1	ug/ml	23398362
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	0.1	ug/ml	21984958
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	100	nM	10869210
NPT759	Cell Line	H9	Homo sapiens	IC50	>	100	ug/ml	PubChem BioAssay data set
NPT759	Cell Line	H9	Homo sapiens	IC50	>	100	ug/ml	18183025
NPT2	Others	Unspecified		Ratio IC50/EC50	>	1000		24195447
NPT2	Others	Unspecified		Ratio IC50/EC50	>	1000		17844994

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 NPC469748 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	1175
0.2-0.3	2678
0.3-0.4	7304
0.4-0.5	10914
0.5-0.6	7366
0.6-0.7	967
0.7-0.8	85
0.8-0.85	19
0.85-0.9	75
0.9-0.95	39
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9709	High Similarity	NPC475601
0.9569	High Similarity	NPC96801
0.9569	High Similarity	NPC150698
0.9526	High Similarity	NPC475426
0.9434	High Similarity	NPC35208
0.9423	High Similarity	NPC328154
0.9366	High Similarity	NPC475408
0.9366	High Similarity	NPC471014
0.9366	High Similarity	NPC471016
0.9333	High Similarity	NPC124029
0.9333	High Similarity	NPC211920
0.9317	High Similarity	NPC470306
0.9259	High Similarity	NPC253482
0.9238	High Similarity	NPC477902
0.9198	High Similarity	NPC475362
0.9183	High Similarity	NPC301368
0.9183	High Similarity	NPC84815
0.9151	High Similarity	NPC146824
0.9147	High Similarity	NPC475137
0.9147	High Similarity	NPC475498
0.9147	High Similarity	NPC473850
0.9135	High Similarity	NPC144779
0.9135	High Similarity	NPC294579
0.9132	High Similarity	NPC475648
0.9112	High Similarity	NPC477906
0.91	High Similarity	NPC471980
0.91	High Similarity	NPC57797
0.91	High Similarity	NPC250807
0.91	High Similarity	NPC76565
0.9095	High Similarity	NPC477912
0.9087	High Similarity	NPC6981
0.9052	High Similarity	NPC127720
0.9052	High Similarity	NPC127026
0.9043	High Similarity	NPC62367
0.9038	High Similarity	NPC477910
0.9028	High Similarity	NPC237702
0.9023	High Similarity	NPC473689
0.9023	High Similarity	NPC292416
0.9019	High Similarity	NPC471977
0.9019	High Similarity	NPC470486
0.9019	High Similarity	NPC475644
0.9019	High Similarity	NPC471190
0.9	High Similarity	NPC216428
0.899	High Similarity	NPC228331
0.899	High Similarity	NPC319128
0.899	High Similarity	NPC4421
0.899	High Similarity	NPC264674
0.8986	High Similarity	NPC472553
0.8981	High Similarity	NPC320324
0.8981	High Similarity	NPC244839
0.8981	High Similarity	NPC319880
0.8972	High Similarity	NPC475631
0.8972	High Similarity	NPC122968
0.8972	High Similarity	NPC328186
0.8972	High Similarity	NPC477787
0.8972	High Similarity	NPC476110
0.8972	High Similarity	NPC228377
0.8972	High Similarity	NPC87152
0.8972	High Similarity	NPC475600
0.8947	High Similarity	NPC477909
0.8947	High Similarity	NPC42678
0.8947	High Similarity	NPC477907
0.894	High Similarity	NPC238278
0.8925	High Similarity	NPC148860
0.8925	High Similarity	NPC473506
0.8915	High Similarity	NPC477903
0.8899	High Similarity	NPC475406
0.8894	High Similarity	NPC30456
0.8894	High Similarity	NPC471015
0.8879	High Similarity	NPC26881
0.8863	High Similarity	NPC158020
0.8863	High Similarity	NPC473115
0.8863	High Similarity	NPC473089
0.8863	High Similarity	NPC212768
0.8863	High Similarity	NPC75600
0.8863	High Similarity	NPC6576
0.8858	High Similarity	NPC38959
0.8858	High Similarity	NPC327904
0.8848	High Similarity	NPC475303
0.8848	High Similarity	NPC475596
0.8848	High Similarity	NPC316841
0.8841	High Similarity	NPC48042
0.8841	High Similarity	NPC472550
0.8841	High Similarity	NPC304179
0.8813	High Similarity	NPC170751
0.8807	High Similarity	NPC213143
0.8796	High Similarity	NPC285411
0.8796	High Similarity	NPC14116
0.8792	High Similarity	NPC63041
0.8791	High Similarity	NPC477900
0.8791	High Similarity	NPC477899
0.8785	High Similarity	NPC477788
0.8785	High Similarity	NPC477911
0.8785	High Similarity	NPC235364
0.8756	High Similarity	NPC475315
0.8756	High Similarity	NPC311196
0.8756	High Similarity	NPC324619
0.8756	High Similarity	NPC134384
0.8732	High Similarity	NPC472555
0.8727	High Similarity	NPC327769
0.8716	High Similarity	NPC91125
0.8711	High Similarity	NPC475533
0.8704	High Similarity	NPC233727
0.8701	High Similarity	NPC473833
0.8692	High Similarity	NPC477901
0.866	High Similarity	NPC472752
0.8638	High Similarity	NPC206343
0.8638	High Similarity	NPC477908
0.8584	High Similarity	NPC471013
0.8584	High Similarity	NPC148896
0.8584	High Similarity	NPC180668
0.8547	High Similarity	NPC471978
0.8528	High Similarity	NPC53255
0.8528	High Similarity	NPC326930
0.8528	High Similarity	NPC475301
0.8528	High Similarity	NPC85879
0.8512	High Similarity	NPC187494
0.8505	High Similarity	NPC30570
0.8491	Intermediate Similarity	NPC13603
0.8451	Intermediate Similarity	NPC476467
0.8435	Intermediate Similarity	NPC10904
0.8419	Intermediate Similarity	NPC193361
0.8419	Intermediate Similarity	NPC62844
0.8404	Intermediate Similarity	NPC470189
0.8404	Intermediate Similarity	NPC40919
0.8364	Intermediate Similarity	NPC292517
0.8361	Intermediate Similarity	NPC471979
0.8349	Intermediate Similarity	NPC470190
0.8312	Intermediate Similarity	NPC328928
0.8295	Intermediate Similarity	NPC162812
0.8257	Intermediate Similarity	NPC319556
0.8194	Intermediate Similarity	NPC280473
0.8194	Intermediate Similarity	NPC323551
0.8165	Intermediate Similarity	NPC207531
0.8157	Intermediate Similarity	NPC41724
0.8157	Intermediate Similarity	NPC51008
0.8037	Intermediate Similarity	NPC289086
0.7982	Intermediate Similarity	NPC253314
0.7963	Intermediate Similarity	NPC475835
0.7934	Intermediate Similarity	NPC470279
0.7909	Intermediate Similarity	NPC165837
0.7797	Intermediate Similarity	NPC476090
0.7736	Intermediate Similarity	NPC103230
0.7672	Intermediate Similarity	NPC471004
0.7671	Intermediate Similarity	NPC309498
0.7593	Intermediate Similarity	NPC324245
0.7593	Intermediate Similarity	NPC320748
0.7569	Intermediate Similarity	NPC155792
0.7569	Intermediate Similarity	NPC328559
0.7569	Intermediate Similarity	NPC32451
0.7523	Intermediate Similarity	NPC79223
0.7469	Intermediate Similarity	NPC107123
0.7467	Intermediate Similarity	NPC111732
0.7465	Intermediate Similarity	NPC329024
0.7419	Intermediate Similarity	NPC109922
0.7399	Intermediate Similarity	NPC156044
0.7381	Intermediate Similarity	NPC471997
0.7377	Intermediate Similarity	NPC476516
0.7375	Intermediate Similarity	NPC37473
0.7352	Intermediate Similarity	NPC59033
0.7352	Intermediate Similarity	NPC317672
0.7339	Intermediate Similarity	NPC141428
0.7309	Intermediate Similarity	NPC25442
0.7309	Intermediate Similarity	NPC12944
0.7308	Intermediate Similarity	NPC267926
0.7304	Intermediate Similarity	NPC141385
0.7277	Intermediate Similarity	NPC57690
0.7265	Intermediate Similarity	NPC235885
0.7252	Intermediate Similarity	NPC176371
0.7252	Intermediate Similarity	NPC136573
0.7235	Intermediate Similarity	NPC306001
0.7235	Intermediate Similarity	NPC471629
0.7235	Intermediate Similarity	NPC473400
0.7235	Intermediate Similarity	NPC473300
0.7235	Intermediate Similarity	NPC324251
0.7235	Intermediate Similarity	NPC206211
0.7235	Intermediate Similarity	NPC317882
0.7235	Intermediate Similarity	NPC471754
0.7235	Intermediate Similarity	NPC475336
0.7235	Intermediate Similarity	NPC275170
0.7235	Intermediate Similarity	NPC453583
0.7222	Intermediate Similarity	NPC266192
0.7222	Intermediate Similarity	NPC44354
0.7217	Intermediate Similarity	NPC317010
0.7215	Intermediate Similarity	NPC135950
0.7202	Intermediate Similarity	NPC33372
0.7202	Intermediate Similarity	NPC67246
0.7182	Intermediate Similarity	NPC215892
0.7182	Intermediate Similarity	NPC321072
0.7182	Intermediate Similarity	NPC242662
0.7182	Intermediate Similarity	NPC191193
0.7162	Intermediate Similarity	NPC103361
0.7162	Intermediate Similarity	NPC90358
0.7162	Intermediate Similarity	NPC107828
0.7149	Intermediate Similarity	NPC471606
0.7149	Intermediate Similarity	NPC181964
0.7149	Intermediate Similarity	NPC208553
0.7143	Intermediate Similarity	NPC476517
0.713	Intermediate Similarity	NPC472392
0.713	Intermediate Similarity	NPC472375

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469748 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	199
0.1-0.2	553
0.2-0.3	826
0.3-0.4	1653
0.4-0.5	3445
0.5-0.6	2078
0.6-0.7	389
0.7-0.8	18
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7991	Intermediate Similarity	NPD8468	Phase 2
0.7756	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1483	Discontinued
0.7387	Intermediate Similarity	NPD7396	Approved
0.7336	Intermediate Similarity	NPD8326	Phase 3
0.7336	Intermediate Similarity	NPD8325	Phase 3
0.7336	Intermediate Similarity	NPD8327	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD5975	Clinical (unspecified phase)
0.7269	Intermediate Similarity	NPD7927	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD3794	Approved
0.7205	Intermediate Similarity	NPD3795	Approved
0.7149	Intermediate Similarity	NPD8485	Approved
0.7073	Intermediate Similarity	NPD820	Phase 3
0.7054	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD8360	Approved
0.7032	Intermediate Similarity	NPD8435	Approved
0.7032	Intermediate Similarity	NPD8361	Approved
0.7005	Intermediate Similarity	NPD8407	Phase 2
0.6991	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.698	Remote Similarity	NPD7885	Phase 2
0.698	Remote Similarity	NPD7886	Phase 2
0.6957	Remote Similarity	NPD6529	Discontinued
0.6926	Remote Similarity	NPD5891	Approved
0.6898	Remote Similarity	NPD8409	Suspended
0.6892	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD53	Approved
0.6889	Remote Similarity	NPD7778	Approved
0.6889	Remote Similarity	NPD7777	Approved
0.6878	Remote Similarity	NPD3280	Approved
0.6875	Remote Similarity	NPD7708	Approved
0.6867	Remote Similarity	NPD7069	Discontinued
0.6866	Remote Similarity	NPD8368	Discontinued
0.6864	Remote Similarity	NPD7878	Phase 2
0.6857	Remote Similarity	NPD6635	Approved
0.6857	Remote Similarity	NPD5088	Discontinued
0.6856	Remote Similarity	NPD6987	Phase 1
0.6856	Remote Similarity	NPD3947	Discontinued
0.6854	Remote Similarity	NPD485	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD2336	Approved
0.6834	Remote Similarity	NPD7803	Approved
0.6831	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD7010	Phase 3
0.6822	Remote Similarity	NPD8404	Phase 2
0.681	Remote Similarity	NPD4506	Discontinued
0.6809	Remote Similarity	NPD7707	Approved
0.6806	Remote Similarity	NPD6641	Approved
0.6806	Remote Similarity	NPD6642	Approved
0.6787	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.678	Remote Similarity	NPD3394	Approved
0.678	Remote Similarity	NPD3389	Approved
0.678	Remote Similarity	NPD3393	Approved
0.6767	Remote Similarity	NPD2510	Approved
0.6767	Remote Similarity	NPD2509	Approved
0.6765	Remote Similarity	NPD6770	Approved
0.6757	Remote Similarity	NPD7234	Approved
0.6757	Remote Similarity	NPD7233	Approved
0.6752	Remote Similarity	NPD4417	Approved
0.6751	Remote Similarity	NPD4989	Phase 2
0.6736	Remote Similarity	NPD8479	Phase 2
0.6732	Remote Similarity	NPD9271	Approved
0.6728	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD2307	Discontinued
0.6721	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.671	Remote Similarity	NPD2831	Approved
0.6708	Remote Similarity	NPD4301	Approved
0.6667	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD8462	Phase 1
0.6653	Remote Similarity	NPD1926	Approved
0.6641	Remote Similarity	NPD7956	Approved
0.6641	Remote Similarity	NPD7955	Approved
0.664	Remote Similarity	NPD4373	Phase 2
0.6628	Remote Similarity	NPD8373	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD3925	Approved
0.6626	Remote Similarity	NPD6962	Phase 2
0.6623	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD6026	Approved
0.6615	Remote Similarity	NPD8370	Discontinued
0.661	Remote Similarity	NPD5475	Discontinued
0.6609	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD2511	Approved
0.6594	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD8063	Discontinued
0.6575	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD4086	Phase 1
0.6553	Remote Similarity	NPD9075	Approved
0.6553	Remote Similarity	NPD9074	Approved
0.6548	Remote Similarity	NPD6790	Phase 1
0.6535	Remote Similarity	NPD4427	Phase 2
0.6527	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.652	Remote Similarity	NPD4376	Phase 3
0.6518	Remote Similarity	NPD4952	Phase 3
0.6491	Remote Similarity	NPD6361	Phase 2
0.6489	Remote Similarity	NPD6791	Phase 2
0.6481	Remote Similarity	NPD8465	Approved
0.6481	Remote Similarity	NPD8466	Approved
0.6481	Remote Similarity	NPD8467	Approved
0.648	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD8091	Phase 3
0.6473	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6459	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.6454	Remote Similarity	NPD3006	Discontinued
0.6452	Remote Similarity	NPD5022	Discontinued
0.6447	Remote Similarity	NPD6665	Discontinued
0.6444	Remote Similarity	NPD5866	Approved
0.6439	Remote Similarity	NPD107	Approved
0.6429	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6262	Clinical (unspecified phase)
0.6426	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6426	Remote Similarity	NPD5901	Discontinued
0.6421	Remote Similarity	NPD3217	Phase 2
0.6416	Remote Similarity	NPD4948	Discontinued
0.6416	Remote Similarity	NPD6257	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD8329	Phase 3
0.6408	Remote Similarity	NPD8356	Approved
0.6407	Remote Similarity	NPD5003	Discontinued
0.6403	Remote Similarity	NPD6825	Phase 1
0.6402	Remote Similarity	NPD7470	Discontinued
0.6398	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6397	Remote Similarity	NPD8289	Discontinued
0.6397	Remote Similarity	NPD5640	Discontinued
0.6395	Remote Similarity	NPD4600	Approved
0.6395	Remote Similarity	NPD4601	Approved
0.6393	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD8426	Approved
0.6387	Remote Similarity	NPD8460	Approved
0.6387	Remote Similarity	NPD8459	Approved
0.6387	Remote Similarity	NPD8425	Approved
0.6386	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD5482	Discontinued
0.6364	Remote Similarity	NPD5490	Discontinued
0.6364	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.636	Remote Similarity	NPD8427	Approved
0.636	Remote Similarity	NPD8429	Approved
0.636	Remote Similarity	NPD8428	Approved
0.6353	Remote Similarity	NPD7417	Discontinued
0.6344	Remote Similarity	NPD8434	Phase 2
0.6342	Remote Similarity	NPD7967	Discontinued
0.634	Remote Similarity	NPD7187	Phase 2
0.6337	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6336	Remote Similarity	NPD6206	Phase 1
0.6327	Remote Similarity	NPD4889	Approved
0.6325	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6322	Remote Similarity	NPD4897	Phase 2
0.632	Remote Similarity	NPD8374	Phase 3
0.6318	Remote Similarity	NPD8375	Approved
0.6305	Remote Similarity	NPD8430	Approved
0.6303	Remote Similarity	NPD7562	Approved
0.6301	Remote Similarity	NPD5507	Approved
0.6301	Remote Similarity	NPD5506	Approved
0.6301	Remote Similarity	NPD6298	Discontinued
0.6299	Remote Similarity	NPD5805	Approved
0.6296	Remote Similarity	NPD7496	Phase 2
0.6295	Remote Similarity	NPD5898	Approved
0.6295	Remote Similarity	NPD5897	Approved
0.6295	Remote Similarity	NPD5899	Approved
0.6293	Remote Similarity	NPD6226	Phase 3
0.6293	Remote Similarity	NPD6276	Discontinued
0.629	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD7576	Discontinued
0.6288	Remote Similarity	NPD8461	Discontinued
0.6287	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD7404	Approved
0.6286	Remote Similarity	NPD6955	Clinical (unspecified phase)
0.6282	Remote Similarity	NPD6874	Approved
0.6281	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD4529	Approved
0.6277	Remote Similarity	NPD4526	Approved
0.6277	Remote Similarity	NPD4528	Approved
0.6276	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD6995	Phase 1
0.6272	Remote Similarity	NPD8021	Approved
0.6272	Remote Similarity	NPD8020	Approved
0.6269	Remote Similarity	NPD8371	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD3178	Discontinued
0.6265	Remote Similarity	NPD8412	Phase 1
0.6265	Remote Similarity	NPD6716	Phase 1
0.6262	Remote Similarity	NPD2896	Discontinued
0.6261	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD7957	Phase 1
0.6261	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD8364	Approved
0.6259	Remote Similarity	NPD8363	Approved
0.6256	Remote Similarity	NPD1270	Approved
0.6256	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.6255	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6255	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6255	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD6176	Phase 1
0.6245	Remote Similarity	NPD7395	Discontinued
0.6245	Remote Similarity	NPD5513	Phase 2
0.6239	Remote Similarity	NPD1631	Approved
0.6235	Remote Similarity	NPD5147	Discontinued
0.6235	Remote Similarity	NPD4923	Phase 1
0.6234	Remote Similarity	NPD3371	Approved
0.6234	Remote Similarity	NPD3922	Approved
0.6234	Remote Similarity	NPD4950	Approved

Structure

NPC469748 OpenBabel07101718232D 67 72 0 0 1 0 0 0 0 0999 V2000 -1.7456 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 4.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 2.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 -2.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -4.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 -1.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 0.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4942 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 -1.3864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4473 1.7781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8142 3.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -1.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6761 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 -1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -2.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 0.4914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0292 2.1545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1495 -0.1161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4207 1.7820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9348 1.2866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4476 1.9882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4481 -0.2111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6762 0.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2686 -0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4942 2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -0.3037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1170 1.5331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0634 0.2780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6504 0.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 3.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 3.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -3.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 2.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -2.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -3.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 3.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 -0.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 3.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 2.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 -3.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 -0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 2.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 2.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 -2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 0.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -0.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 2.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 42 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 24 2 0 0 0 0 13 45 2 0 0 0 0 14 28 1 0 0 0 0 15 26 2 0 0 0 0 15 45 1 0 0 0 0 16 41 1 0 0 0 0 16 59 1 0 0 0 0 17 43 1 0 0 0 0 17 60 1 0 0 0 0 18 1 1 6 0 0 0 18 37 1 0 0 0 0 19 2 1 1 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 20 46 2 0 0 0 0 20 61 1 0 0 0 0 21 47 2 0 0 0 0 21 62 1 0 0 0 0 22 48 2 0 0 0 0 22 63 1 0 0 0 0 23 49 2 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 25 14 1 6 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 50 2 0 0 0 0 28 51 2 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 41 1 1 0 0 0 30 40 1 0 0 0 0 30 52 1 1 0 0 0 31 35 1 0 0 0 0 31 65 1 6 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 61 1 6 0 0 0 33 44 1 1 0 0 0 33 62 1 0 0 0 0 34 42 1 1 0 0 0 34 66 1 0 0 0 0 35 43 1 6 0 0 0 35 63 1 0 0 0 0 36 43 1 6 0 0 0 36 64 1 0 0 0 0 37 53 2 0 0 0 0 37 65 1 0 0 0 0 38 54 2 0 0 0 0 38 60 1 0 0 0 0 39 55 2 0 0 0 0 39 59 1 0 0 0 0 40 56 2 0 0 0 0 40 66 1 0 0 0 0 41 7 1 6 0 0 0 41 67 1 0 0 0 0 42 44 1 6 0 0 0 42 57 1 0 0 0 0 43 44 1 6 0 0 0 44 67 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	49798766
ChEMBL	CHEMBL1169612
ZINC

Physicochemical Properties

Molecular Weight:	947.31
ALogP:	-2.4957
MLogP:	3.77
XLogP:	0.091
# Rotatable Bonds:	22
Polar Surface Area:	316.35
# H-Bond Aceptor:	23
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	67

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