NPASS Natural Product

Natural Product: NPC96131

Natural Product ID:	NPC96131
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C32H41NO4
Standard InCHIKey:	SJIZYQLZTLQSKI-QBTJWMPOSA-N
Standard InCHI:	InChI=1S/C32H41NO4/c1-18(2)7-8-19-9-10-24-21(15-19)22-16-20-11-14-32(36)23-17-25(34)28(29(3,4)35)37-26(23)12-13-30(32,5)31(20,6)27(22)33-24/h7,9-10,15,17,20,26,28,33,35-36H,8,11-14,16H2,1-6H3/t20-,26-,28-,30+,31+,32+/m0/s1
Canonical SMILES:	CC(=CCc1ccc2c(c1)c1C[C@H]3[C@@](c1[nH]2)(C)[C@@]1(C)CC[C@H]2C(=CC(=O)[C@H](O2)C(O)(C)C)[C@@]1(CC3)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
NPO32542	penicillium camemberti oucmdz-1492	Species	Aspergillaceae	Eukaryota				PMID[23886345]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	6600	nM	16643061

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 NPC96131 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	261
0.1-0.2	1197
0.2-0.3	2623
0.3-0.4	8829
0.4-0.5	14293
0.5-0.6	2559
0.6-0.7	989
0.7-0.8	104
0.8-0.85	21
0.85-0.9	8
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9792	High Similarity	NPC235900
0.9745	High Similarity	NPC61813
0.9691	High Similarity	NPC471284
0.9323	High Similarity	NPC123019
0.9223	High Similarity	NPC282033
0.8837	High Similarity	NPC94541
0.8837	High Similarity	NPC470843
0.8698	High Similarity	NPC34271
0.867	High Similarity	NPC250129
0.8621	High Similarity	NPC475165
0.8607	High Similarity	NPC18661
0.8578	High Similarity	NPC475424
0.8578	High Similarity	NPC79107
0.8454	Intermediate Similarity	NPC97388
0.8424	Intermediate Similarity	NPC187456
0.8406	Intermediate Similarity	NPC473547
0.8394	Intermediate Similarity	NPC165201
0.839	Intermediate Similarity	NPC284102
0.8365	Intermediate Similarity	NPC473650
0.8365	Intermediate Similarity	NPC160527
0.8359	Intermediate Similarity	NPC119700
0.8358	Intermediate Similarity	NPC475151
0.8342	Intermediate Similarity	NPC231342
0.829	Intermediate Similarity	NPC302191
0.8287	Intermediate Similarity	NPC473806
0.8287	Intermediate Similarity	NPC471634
0.8274	Intermediate Similarity	NPC206967
0.8259	Intermediate Similarity	NPC473747
0.8238	Intermediate Similarity	NPC198339
0.8122	Intermediate Similarity	NPC242446
0.8122	Intermediate Similarity	NPC99428
0.8122	Intermediate Similarity	NPC475476
0.8093	Intermediate Similarity	NPC6093
0.8084	Intermediate Similarity	NPC470874
0.7979	Intermediate Similarity	NPC97525
0.7864	Intermediate Similarity	NPC470873
0.7783	Intermediate Similarity	NPC57690
0.7778	Intermediate Similarity	NPC32200
0.7773	Intermediate Similarity	NPC235885
0.7773	Intermediate Similarity	NPC141428
0.7756	Intermediate Similarity	NPC181502
0.7756	Intermediate Similarity	NPC85066
0.7703	Intermediate Similarity	NPC249342
0.765	Intermediate Similarity	NPC203614
0.765	Intermediate Similarity	NPC204491
0.7641	Intermediate Similarity	NPC154293
0.7602	Intermediate Similarity	NPC469312
0.7602	Intermediate Similarity	NPC41318
0.76	Intermediate Similarity	NPC290529
0.7598	Intermediate Similarity	NPC46413
0.7578	Intermediate Similarity	NPC267926
0.757	Intermediate Similarity	NPC127677
0.757	Intermediate Similarity	NPC258062
0.7557	Intermediate Similarity	NPC2395
0.7555	Intermediate Similarity	NPC473565
0.755	Intermediate Similarity	NPC270009
0.7548	Intermediate Similarity	NPC205403
0.7547	Intermediate Similarity	NPC477135
0.7523	Intermediate Similarity	NPC46225
0.7523	Intermediate Similarity	NPC225821
0.7489	Intermediate Similarity	NPC266192
0.7489	Intermediate Similarity	NPC147446
0.7455	Intermediate Similarity	NPC249428
0.7455	Intermediate Similarity	NPC245756
0.7438	Intermediate Similarity	NPC472444
0.7431	Intermediate Similarity	NPC87856
0.7431	Intermediate Similarity	NPC151976
0.7409	Intermediate Similarity	NPC132211
0.7403	Intermediate Similarity	NPC188239
0.7395	Intermediate Similarity	NPC131273
0.7395	Intermediate Similarity	NPC473441
0.7389	Intermediate Similarity	NPC183426
0.7383	Intermediate Similarity	NPC98715
0.7373	Intermediate Similarity	NPC477548
0.7361	Intermediate Similarity	NPC474905
0.735	Intermediate Similarity	NPC34508
0.7296	Intermediate Similarity	NPC473320
0.7296	Intermediate Similarity	NPC471782
0.7296	Intermediate Similarity	NPC471583
0.7291	Intermediate Similarity	NPC472443
0.7282	Intermediate Similarity	NPC476319
0.7261	Intermediate Similarity	NPC472589
0.7255	Intermediate Similarity	NPC300688
0.7253	Intermediate Similarity	NPC278540
0.7248	Intermediate Similarity	NPC470280
0.724	Intermediate Similarity	NPC267965
0.7227	Intermediate Similarity	NPC204303
0.7222	Intermediate Similarity	NPC476115
0.7215	Intermediate Similarity	NPC271862
0.7214	Intermediate Similarity	NPC126492
0.7195	Intermediate Similarity	NPC475778
0.7182	Intermediate Similarity	NPC234999
0.7178	Intermediate Similarity	NPC472588
0.7149	Intermediate Similarity	NPC476818
0.7149	Intermediate Similarity	NPC253482
0.7143	Intermediate Similarity	NPC472586
0.7136	Intermediate Similarity	NPC192270
0.7136	Intermediate Similarity	NPC11445
0.7129	Intermediate Similarity	NPC6982
0.7113	Intermediate Similarity	NPC473389
0.7112	Intermediate Similarity	NPC244839
0.7112	Intermediate Similarity	NPC319880
0.7112	Intermediate Similarity	NPC320324
0.711	Intermediate Similarity	NPC477043
0.7101	Intermediate Similarity	NPC311451
0.7095	Intermediate Similarity	NPC61435
0.7092	Intermediate Similarity	NPC471458
0.7091	Intermediate Similarity	NPC61637
0.7089	Intermediate Similarity	NPC157828
0.7089	Intermediate Similarity	NPC195239
0.7083	Intermediate Similarity	NPC79129
0.7083	Intermediate Similarity	NPC249150
0.7083	Intermediate Similarity	NPC49196
0.7083	Intermediate Similarity	NPC195461
0.7083	Intermediate Similarity	NPC313985
0.7083	Intermediate Similarity	NPC81654
0.7082	Intermediate Similarity	NPC70155
0.7082	Intermediate Similarity	NPC237702
0.7075	Intermediate Similarity	NPC67551
0.7073	Intermediate Similarity	NPC151939
0.7071	Intermediate Similarity	NPC199259
0.7069	Intermediate Similarity	NPC473689
0.7069	Intermediate Similarity	NPC292416
0.7059	Intermediate Similarity	NPC475648
0.7051	Intermediate Similarity	NPC300183
0.7051	Intermediate Similarity	NPC35208
0.7043	Intermediate Similarity	NPC112547
0.7037	Intermediate Similarity	NPC192674
0.7035	Intermediate Similarity	NPC82070
0.7033	Intermediate Similarity	NPC473189
0.7028	Intermediate Similarity	NPC129909
0.7021	Intermediate Similarity	NPC38959
0.7021	Intermediate Similarity	NPC327904
0.7013	Intermediate Similarity	NPC87152
0.7013	Intermediate Similarity	NPC475631
0.7013	Intermediate Similarity	NPC476110
0.7013	Intermediate Similarity	NPC475600
0.7	Intermediate Similarity	NPC476106
0.6996	Remote Similarity	NPC96801
0.6996	Remote Similarity	NPC150698
0.6991	Remote Similarity	NPC477044
0.6991	Remote Similarity	NPC477041
0.6991	Remote Similarity	NPC50503
0.699	Remote Similarity	NPC293472
0.6983	Remote Similarity	NPC471190
0.6983	Remote Similarity	NPC476516
0.6983	Remote Similarity	NPC475644
0.6983	Remote Similarity	NPC470486
0.6983	Remote Similarity	NPC471977
0.6979	Remote Similarity	NPC475406
0.6974	Remote Similarity	NPC124005
0.697	Remote Similarity	NPC472762
0.697	Remote Similarity	NPC184476
0.6957	Remote Similarity	NPC475271
0.6952	Remote Similarity	NPC280290
0.6947	Remote Similarity	NPC476114
0.6943	Remote Similarity	NPC477532
0.6942	Remote Similarity	NPC288785
0.694	Remote Similarity	NPC146824
0.694	Remote Similarity	NPC228377
0.694	Remote Similarity	NPC122968
0.694	Remote Similarity	NPC477787
0.694	Remote Similarity	NPC328186
0.6938	Remote Similarity	NPC19679
0.6931	Remote Similarity	NPC470508
0.693	Remote Similarity	NPC52254
0.6927	Remote Similarity	NPC214428
0.6923	Remote Similarity	NPC475596
0.6923	Remote Similarity	NPC475303
0.6919	Remote Similarity	NPC38736
0.6916	Remote Similarity	NPC55493
0.6916	Remote Similarity	NPC6981
0.6916	Remote Similarity	NPC47190
0.6915	Remote Similarity	NPC16667
0.6912	Remote Similarity	NPC280548
0.691	Remote Similarity	NPC475362
0.6897	Remote Similarity	NPC473506
0.6895	Remote Similarity	NPC89549
0.6895	Remote Similarity	NPC267423
0.6894	Remote Similarity	NPC30456
0.6886	Remote Similarity	NPC294579
0.6886	Remote Similarity	NPC144779
0.6883	Remote Similarity	NPC76565
0.6881	Remote Similarity	NPC241024
0.6881	Remote Similarity	NPC476175
0.6881	Remote Similarity	NPC477045
0.6881	Remote Similarity	NPC472587
0.6878	Remote Similarity	NPC473187
0.6875	Remote Similarity	NPC303951
0.6875	Remote Similarity	NPC237901
0.6875	Remote Similarity	NPC475422
0.6875	Remote Similarity	NPC195788
0.6872	Remote Similarity	NPC129042
0.6867	Remote Similarity	NPC475601
0.6864	Remote Similarity	NPC475085
0.6864	Remote Similarity	NPC291535
0.6864	Remote Similarity	NPC474116
0.6864	Remote Similarity	NPC162730
0.6864	Remote Similarity	NPC475112
0.6863	Remote Similarity	NPC201700

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC96131 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	215
0.1-0.2	584
0.2-0.3	724
0.3-0.4	1734
0.4-0.5	3662
0.5-0.6	1823
0.6-0.7	406
0.7-0.8	13
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
0.7264	Intermediate Similarity	NPD5003	Discontinued
0.7196	Intermediate Similarity	NPD6249	Phase 2
0.7196	Intermediate Similarity	NPD6248	Phase 2
0.7109	Intermediate Similarity	NPD6630	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD4601	Approved
0.7083	Intermediate Similarity	NPD4600	Approved
0.7062	Intermediate Similarity	NPD2565	Phase 2
0.7062	Intermediate Similarity	NPD2564	Approved
0.7059	Intermediate Similarity	NPD5834	Phase 3
0.7059	Intermediate Similarity	NPD5835	Phase 3
0.7037	Intermediate Similarity	NPD3800	Clinical (unspecified phase)
0.7028	Intermediate Similarity	NPD3785	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD5487	Phase 1
0.6978	Remote Similarity	NPD7707	Approved
0.6944	Remote Similarity	NPD6206	Phase 1
0.6923	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD6261	Phase 3
0.6903	Remote Similarity	NPD4897	Phase 2
0.6885	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD8466	Approved
0.6875	Remote Similarity	NPD8429	Approved
0.6875	Remote Similarity	NPD8428	Approved
0.6875	Remote Similarity	NPD8427	Approved
0.6875	Remote Similarity	NPD8465	Approved
0.6875	Remote Similarity	NPD8467	Approved
0.687	Remote Similarity	NPD5506	Approved
0.687	Remote Similarity	NPD5507	Approved
0.6869	Remote Similarity	NPD5912	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD5913	Phase 3
0.6847	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD7957	Phase 1
0.684	Remote Similarity	NPD5444	Phase 1
0.684	Remote Similarity	NPD6995	Phase 1
0.6833	Remote Similarity	NPD2920	Discontinued
0.6787	Remote Similarity	NPD7955	Approved
0.6787	Remote Similarity	NPD7956	Approved
0.6776	Remote Similarity	NPD4334	Discontinued
0.6769	Remote Similarity	NPD8459	Approved
0.6769	Remote Similarity	NPD8425	Approved
0.6769	Remote Similarity	NPD8426	Approved
0.6769	Remote Similarity	NPD8460	Approved
0.676	Remote Similarity	NPD7708	Approved
0.6758	Remote Similarity	NPD7777	Approved
0.6758	Remote Similarity	NPD53	Approved
0.6758	Remote Similarity	NPD7778	Approved
0.6748	Remote Similarity	NPD1325	Approved
0.6748	Remote Similarity	NPD1326	Approved
0.6737	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD8423	Phase 2
0.6711	Remote Similarity	NPD8399	Phase 1
0.6697	Remote Similarity	NPD4501	Approved
0.6697	Remote Similarity	NPD4500	Approved
0.6696	Remote Similarity	NPD5164	Discontinued
0.6683	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD6182	Approved
0.6683	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD43	Approved
0.6682	Remote Similarity	NPD5899	Approved
0.6682	Remote Similarity	NPD5897	Approved
0.6682	Remote Similarity	NPD5898	Approved
0.6667	Remote Similarity	NPD7878	Phase 2
0.6654	Remote Similarity	NPD7803	Approved
0.6652	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD8431	Approved
0.6641	Remote Similarity	NPD8363	Approved
0.6641	Remote Similarity	NPD8364	Approved
0.6639	Remote Similarity	NPD7688	Phase 1
0.6618	Remote Similarity	NPD2844	Phase 3
0.6611	Remote Similarity	NPD7797	Approved
0.6611	Remote Similarity	NPD7796	Approved
0.6609	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD3777	Phase 3
0.6607	Remote Similarity	NPD6176	Phase 1
0.6606	Remote Similarity	NPD4315	Phase 2
0.6604	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD8468	Phase 2
0.6582	Remote Similarity	NPD1592	Phase 3
0.658	Remote Similarity	NPD7218	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD5901	Discontinued
0.6565	Remote Similarity	NPD8094	Discontinued
0.6562	Remote Similarity	NPD6773	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD8386	Phase 2
0.6553	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.655	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD5596	Phase 2
0.6535	Remote Similarity	NPD4506	Discontinued
0.6527	Remote Similarity	NPD7824	Approved
0.6522	Remote Similarity	NPD8093	Discontinued
0.6518	Remote Similarity	NPD4511	Phase 1
0.6517	Remote Similarity	NPD4463	Approved
0.6517	Remote Similarity	NPD4462	Approved
0.6515	Remote Similarity	NPD7558	Phase 2
0.6514	Remote Similarity	NPD4499	Approved
0.6509	Remote Similarity	NPD8160	Phase 2
0.6504	Remote Similarity	NPD8282	Approved
0.6504	Remote Similarity	NPD8283	Approved
0.6504	Remote Similarity	NPD56	Approved
0.6494	Remote Similarity	NPD7277	Approved
0.6494	Remote Similarity	NPD7276	Approved
0.6494	Remote Similarity	NPD8489	Phase 1
0.6489	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD8326	Phase 3
0.6481	Remote Similarity	NPD8325	Phase 3
0.6479	Remote Similarity	NPD4079	Approved
0.6479	Remote Similarity	NPD4076	Approved
0.6478	Remote Similarity	NPD5936	Approved
0.6478	Remote Similarity	NPD7470	Discontinued
0.6478	Remote Similarity	NPD6220	Phase 3
0.6478	Remote Similarity	NPD5939	Approved
0.6476	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD3003	Approved
0.6473	Remote Similarity	NPD5427	Suspended
0.6466	Remote Similarity	NPD5902	Approved
0.6466	Remote Similarity	NPD5903	Approved
0.6463	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD7941	Phase 3
0.6459	Remote Similarity	NPD5021	Discontinued
0.645	Remote Similarity	NPD7455	Approved
0.645	Remote Similarity	NPD7454	Approved
0.6447	Remote Similarity	NPD5429	Discontinued
0.6444	Remote Similarity	NPD7730	Approved
0.6444	Remote Similarity	NPD6978	Phase 2
0.6444	Remote Similarity	NPD7731	Approved
0.6444	Remote Similarity	NPD6977	Clinical (unspecified phase)
0.644	Remote Similarity	NPD7769	Phase 3
0.6438	Remote Similarity	NPD3389	Approved
0.6438	Remote Similarity	NPD3394	Approved
0.6438	Remote Similarity	NPD5612	Discontinued
0.6438	Remote Similarity	NPD3393	Approved
0.6435	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD2144	Approved
0.6432	Remote Similarity	NPD6642	Approved
0.6432	Remote Similarity	NPD6641	Approved
0.6432	Remote Similarity	NPD6987	Phase 1
0.6432	Remote Similarity	NPD3505	Approved
0.6432	Remote Similarity	NPD3506	Approved
0.6429	Remote Similarity	NPD7271	Approved
0.6429	Remote Similarity	NPD3925	Approved
0.6429	Remote Similarity	NPD7474	Suspended
0.6429	Remote Similarity	NPD6976	Clinical (unspecified phase)
0.6426	Remote Similarity	NPD6455	Phase 3
0.6422	Remote Similarity	NPD3794	Approved
0.6422	Remote Similarity	NPD3795	Approved
0.6419	Remote Similarity	NPD2509	Approved
0.6419	Remote Similarity	NPD3038	Discontinued
0.6419	Remote Similarity	NPD6376	Discontinued
0.6419	Remote Similarity	NPD2510	Approved
0.6413	Remote Similarity	NPD7948	Phase 1
0.6404	Remote Similarity	NPD6476	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD6158	Phase 2
0.6402	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6717	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD7234	Approved
0.6393	Remote Similarity	NPD7233	Approved
0.6389	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD7716	Approved
0.6387	Remote Similarity	NPD7717	Approved
0.6385	Remote Similarity	NPD2381	Approved
0.6385	Remote Similarity	NPD2382	Approved
0.6385	Remote Similarity	NPD2380	Approved
0.6384	Remote Similarity	NPD7946	Pre-registration
0.6379	Remote Similarity	NPD7573	Discontinued
0.6379	Remote Similarity	NPD7952	Approved
0.6379	Remote Similarity	NPD7791	Approved
0.6379	Remote Similarity	NPD7790	Approved
0.6379	Remote Similarity	NPD7789	Approved
0.6379	Remote Similarity	NPD7951	Approved
0.6379	Remote Similarity	NPD7953	Approved
0.6379	Remote Similarity	NPD7950	Approved
0.6379	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD5473	Discontinued
0.6368	Remote Similarity	NPD6550	Discontinued
0.6368	Remote Similarity	NPD7418	Discontinued
0.6364	Remote Similarity	NPD6281	Approved
0.6364	Remote Similarity	NPD6962	Phase 2
0.636	Remote Similarity	NPD6138	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD8396	Approved
0.6356	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD8395	Approved
0.6352	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6349	Remote Similarity	NPD7780	Approved
0.6349	Remote Similarity	NPD7781	Approved
0.6349	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD2916	Discontinued
0.6347	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.6347	Remote Similarity	NPD3390	Phase 2
0.6346	Remote Similarity	NPD972	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD5065	Approved
0.633	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD5497	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD6479	Discontinued
0.6323	Remote Similarity	NPD4602	Approved
0.6316	Remote Similarity	NPD5138	Approved

Structure

NPC96131 OpenBabel07101718292D 37 42 0 0 1 0 0 0 0 0999 V2000 8.3532 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1991 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5073 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1238 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6207 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3835 1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 0.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6918 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1948 1.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 1.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 20 31 1 6 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 28 1 0 0 0 0 25 34 2 0 0 0 0 26 12 1 1 0 0 0 26 37 1 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 1 0 0 0 28 37 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 6 0 0 0 31 6 1 6 0 0 0 32 30 1 6 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10481206
ChEMBL	CHEMBL2408946
ZINC

Physicochemical Properties

Molecular Weight:	503.30
ALogP:	1.2308
MLogP:	4.43
XLogP:	5.468
# Rotatable Bonds:	11
Polar Surface Area:	82.55
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	37

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