NPASS Natural Product

Natural Product: NPC295228

Natural Product ID:	NPC295228
Common Name:	1',2', 3',4'-Tetradehydrotubulosine
IUPAC Name:	1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol
Synonyms:	1',2',3',4'-Tetradehydrotubulosine
Molecular Formula:	C29H33N3O3
Standard InCHIKey:	FYIJNEXYFHEJLZ-IAKTWSEQSA-N
Standard InCHI:	InChI=1S/C29H33N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-7,9,13-15,17,19,26,31,33H,4,8,10-12,16H2,1-3H3/t17-,19-,26-/m0/s1
Canonical SMILES:	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC
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
NPO28941	Pogonopus speciosus	Species	Rubiaceae	Eukaryota				PMID[10514334]

Biological Activity

Activity Type	# Activity
ED50	10

Activity Type	# Activity
Cell Line	9
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	=	8.8	ug/ml	17417631
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	=	6.8	ug/ml	19734910
NPT91	Cell Line	KB	Homo sapiens	ED50	=	9	ug/ml	24775914
NPT1851	Cell Line	Col2	Homo sapiens	ED50	=	2.8	ug/ml	24775914
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.2	ug/ml	24775914
NPT136	Cell Line	SK-N-SH	Homo sapiens	ED50	=	4	ug/ml	24775914
NPT726	Cell Line	M109	Mus musculus	ED50	=	4.4	ug/ml	24775914
NPT2345	Cell Line	SW626	Homo sapiens	ED50	=	6.1	ug/ml	24780599
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	3.6	ug/ml	20194693
NPT2	Others	Unspecified		ED50	=	3.9	ug/ml	20194693

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 NPC295228 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	467
0.1-0.2	2389
0.2-0.3	10227
0.3-0.4	4516
0.4-0.5	9476
0.5-0.6	1909
0.6-0.7	1492
0.7-0.8	354
0.8-0.85	50
0.85-0.9	8
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9378	High Similarity	NPC280272
0.8785	High Similarity	NPC213530
0.8785	High Similarity	NPC193267
0.8779	High Similarity	NPC476041
0.8779	High Similarity	NPC304926
0.8726	High Similarity	NPC266931
0.8654	High Similarity	NPC223427
0.8612	High Similarity	NPC475070
0.851	High Similarity	NPC176538
0.8498	Intermediate Similarity	NPC167860
0.8498	Intermediate Similarity	NPC123976
0.8419	Intermediate Similarity	NPC316981
0.8333	Intermediate Similarity	NPC112206
0.8333	Intermediate Similarity	NPC202605
0.8326	Intermediate Similarity	NPC5145
0.8304	Intermediate Similarity	NPC314954
0.8287	Intermediate Similarity	NPC208284
0.8286	Intermediate Similarity	NPC4071
0.8286	Intermediate Similarity	NPC476582
0.8286	Intermediate Similarity	NPC476578
0.8246	Intermediate Similarity	NPC249040
0.8241	Intermediate Similarity	NPC290689
0.8208	Intermediate Similarity	NPC232727
0.8186	Intermediate Similarity	NPC313189
0.8178	Intermediate Similarity	NPC6215
0.8178	Intermediate Similarity	NPC476581
0.8178	Intermediate Similarity	NPC36229
0.8178	Intermediate Similarity	NPC285558
0.8178	Intermediate Similarity	NPC16452
0.8134	Intermediate Similarity	NPC307963
0.8103	Intermediate Similarity	NPC217554
0.8086	Intermediate Similarity	NPC324149
0.8086	Intermediate Similarity	NPC195268
0.8086	Intermediate Similarity	NPC99666
0.8086	Intermediate Similarity	NPC133140
0.8084	Intermediate Similarity	NPC199277
0.8084	Intermediate Similarity	NPC135887
0.8082	Intermediate Similarity	NPC296482
0.8082	Intermediate Similarity	NPC53069
0.8082	Intermediate Similarity	NPC202768
0.8075	Intermediate Similarity	NPC234197
0.8062	Intermediate Similarity	NPC253580
0.8057	Intermediate Similarity	NPC251090
0.8038	Intermediate Similarity	NPC92111
0.8037	Intermediate Similarity	NPC31930
0.8036	Intermediate Similarity	NPC310118
0.8035	Intermediate Similarity	NPC469554
0.8035	Intermediate Similarity	NPC101543
0.8028	Intermediate Similarity	NPC476116
0.8018	Intermediate Similarity	NPC135549
0.8018	Intermediate Similarity	NPC470126
0.8017	Intermediate Similarity	NPC11408
0.8009	Intermediate Similarity	NPC264166
0.8009	Intermediate Similarity	NPC274291
0.8009	Intermediate Similarity	NPC118832
0.8009	Intermediate Similarity	NPC165349
0.8009	Intermediate Similarity	NPC47059
0.8009	Intermediate Similarity	NPC329708
0.8	Intermediate Similarity	NPC284141
0.7991	Intermediate Similarity	NPC329793
0.7991	Intermediate Similarity	NPC477019
0.7991	Intermediate Similarity	NPC201508
0.799	Intermediate Similarity	NPC76748
0.7983	Intermediate Similarity	NPC477861
0.7982	Intermediate Similarity	NPC204446
0.7974	Intermediate Similarity	NPC214980
0.7973	Intermediate Similarity	NPC470799
0.7973	Intermediate Similarity	NPC8022
0.7972	Intermediate Similarity	NPC472111
0.7964	Intermediate Similarity	NPC469592
0.7964	Intermediate Similarity	NPC471080
0.7963	Intermediate Similarity	NPC476138
0.7963	Intermediate Similarity	NPC245816
0.7956	Intermediate Similarity	NPC60621
0.7949	Intermediate Similarity	NPC81175
0.7943	Intermediate Similarity	NPC296527
0.7939	Intermediate Similarity	NPC110151
0.7926	Intermediate Similarity	NPC470500
0.7922	Intermediate Similarity	NPC255800
0.7922	Intermediate Similarity	NPC96584
0.7919	Intermediate Similarity	NPC96405
0.7919	Intermediate Similarity	NPC171409
0.79	Intermediate Similarity	NPC82548
0.7883	Intermediate Similarity	NPC149471
0.7883	Intermediate Similarity	NPC271215
0.7863	Intermediate Similarity	NPC41679
0.7847	Intermediate Similarity	NPC171171
0.7841	Intermediate Similarity	NPC118121
0.7838	Intermediate Similarity	NPC26679
0.7835	Intermediate Similarity	NPC476451
0.7832	Intermediate Similarity	NPC174049
0.7828	Intermediate Similarity	NPC188420
0.7828	Intermediate Similarity	NPC11464
0.7824	Intermediate Similarity	NPC19872
0.7822	Intermediate Similarity	NPC469594
0.7821	Intermediate Similarity	NPC473183
0.7818	Intermediate Similarity	NPC475910
0.7799	Intermediate Similarity	NPC314002
0.7783	Intermediate Similarity	NPC185782
0.7782	Intermediate Similarity	NPC471891
0.7778	Intermediate Similarity	NPC476167
0.7773	Intermediate Similarity	NPC193777
0.7758	Intermediate Similarity	NPC251160
0.7751	Intermediate Similarity	NPC204717
0.7743	Intermediate Similarity	NPC100079
0.7743	Intermediate Similarity	NPC23614
0.7742	Intermediate Similarity	NPC315957
0.7735	Intermediate Similarity	NPC473184
0.7733	Intermediate Similarity	NPC170114
0.7731	Intermediate Similarity	NPC192315
0.7723	Intermediate Similarity	NPC478074
0.7703	Intermediate Similarity	NPC469589
0.7703	Intermediate Similarity	NPC220765
0.7696	Intermediate Similarity	NPC287437
0.7689	Intermediate Similarity	NPC470549
0.7689	Intermediate Similarity	NPC235076
0.7686	Intermediate Similarity	NPC122463
0.7685	Intermediate Similarity	NPC77555
0.7676	Intermediate Similarity	NPC91868
0.7676	Intermediate Similarity	NPC63971
0.7674	Intermediate Similarity	NPC326634
0.7671	Intermediate Similarity	NPC211813
0.7668	Intermediate Similarity	NPC471304
0.7665	Intermediate Similarity	NPC173080
0.7661	Intermediate Similarity	NPC329747
0.7655	Intermediate Similarity	NPC183407
0.7644	Intermediate Similarity	NPC476287
0.7636	Intermediate Similarity	NPC475774
0.7632	Intermediate Similarity	NPC46451
0.7629	Intermediate Similarity	NPC473185
0.7623	Intermediate Similarity	NPC174758
0.7619	Intermediate Similarity	NPC176127
0.7617	Intermediate Similarity	NPC473182
0.7607	Intermediate Similarity	NPC477531
0.76	Intermediate Similarity	NPC48353
0.7598	Intermediate Similarity	NPC132642
0.7598	Intermediate Similarity	NPC472099
0.7597	Intermediate Similarity	NPC252251
0.7588	Intermediate Similarity	NPC473822
0.7586	Intermediate Similarity	NPC60006
0.7576	Intermediate Similarity	NPC122436
0.7568	Intermediate Similarity	NPC470164
0.7568	Intermediate Similarity	NPC323345
0.7566	Intermediate Similarity	NPC162530
0.7564	Intermediate Similarity	NPC209174
0.7563	Intermediate Similarity	NPC101350
0.7559	Intermediate Similarity	NPC46580
0.7553	Intermediate Similarity	NPC477549
0.7542	Intermediate Similarity	NPC473312
0.7542	Intermediate Similarity	NPC478082
0.7542	Intermediate Similarity	NPC477067
0.7523	Intermediate Similarity	NPC243834
0.7523	Intermediate Similarity	NPC70956
0.7522	Intermediate Similarity	NPC94157
0.7521	Intermediate Similarity	NPC235685
0.7521	Intermediate Similarity	NPC476997
0.7512	Intermediate Similarity	NPC184964
0.7511	Intermediate Similarity	NPC277351
0.75	Intermediate Similarity	NPC476465
0.75	Intermediate Similarity	NPC284685
0.75	Intermediate Similarity	NPC312872
0.75	Intermediate Similarity	NPC207686
0.7489	Intermediate Similarity	NPC475841
0.7489	Intermediate Similarity	NPC476996
0.7489	Intermediate Similarity	NPC477610
0.7489	Intermediate Similarity	NPC474145
0.7489	Intermediate Similarity	NPC476998
0.7479	Intermediate Similarity	NPC476492
0.747	Intermediate Similarity	NPC191489
0.7468	Intermediate Similarity	NPC245348
0.7467	Intermediate Similarity	NPC174672
0.7465	Intermediate Similarity	NPC329541
0.7447	Intermediate Similarity	NPC476994
0.7443	Intermediate Similarity	NPC156704
0.7443	Intermediate Similarity	NPC267928
0.7436	Intermediate Similarity	NPC319232
0.7436	Intermediate Similarity	NPC24370
0.7436	Intermediate Similarity	NPC227908
0.7435	Intermediate Similarity	NPC96321
0.7435	Intermediate Similarity	NPC477609
0.7431	Intermediate Similarity	NPC131017
0.7429	Intermediate Similarity	NPC26543
0.7427	Intermediate Similarity	NPC477066
0.7424	Intermediate Similarity	NPC274982
0.7422	Intermediate Similarity	NPC477111
0.7421	Intermediate Similarity	NPC121772
0.7418	Intermediate Similarity	NPC17437
0.7415	Intermediate Similarity	NPC326363
0.7414	Intermediate Similarity	NPC477532
0.7412	Intermediate Similarity	NPC236668
0.7411	Intermediate Similarity	NPC476121
0.7411	Intermediate Similarity	NPC476124
0.7409	Intermediate Similarity	NPC265576
0.7407	Intermediate Similarity	NPC469497
0.7407	Intermediate Similarity	NPC106833
0.7403	Intermediate Similarity	NPC292958
0.7403	Intermediate Similarity	NPC473179
0.7399	Intermediate Similarity	NPC53144
0.7399	Intermediate Similarity	NPC162484
0.7397	Intermediate Similarity	NPC478081

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC295228 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	277
0.1-0.2	669
0.2-0.3	1041
0.3-0.4	1382
0.4-0.5	2533
0.5-0.6	2085
0.6-0.7	967
0.7-0.8	185
0.8-0.85	22
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8491	Intermediate Similarity	NPD5658	Approved
0.8303	Intermediate Similarity	NPD5612	Discontinued
0.8134	Intermediate Similarity	NPD1038	Approved
0.8086	Intermediate Similarity	NPD3923	Approved
0.8086	Intermediate Similarity	NPD3922	Approved
0.8086	Intermediate Similarity	NPD3921	Approved
0.8086	Intermediate Similarity	NPD3924	Approved
0.8082	Intermediate Similarity	NPD3815	Phase 1
0.8082	Intermediate Similarity	NPD3816	Phase 1
0.8079	Intermediate Similarity	NPD6494	Phase 2
0.8018	Intermediate Similarity	NPD7222	Phase 2
0.8017	Intermediate Similarity	NPD7729	Clinical (unspecified phase)
0.8009	Intermediate Similarity	NPD4036	Approved
0.8009	Intermediate Similarity	NPD4038	Approved
0.8009	Intermediate Similarity	NPD4039	Approved
0.8009	Intermediate Similarity	NPD4037	Approved
0.8009	Intermediate Similarity	NPD4034	Approved
0.8009	Intermediate Similarity	NPD4035	Approved
0.8009	Intermediate Similarity	NPD31	Approved
0.8009	Intermediate Similarity	NPD4122	Approved
0.8009	Intermediate Similarity	NPD32	Approved
0.8009	Intermediate Similarity	NPD4033	Approved
0.7962	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7944	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7926	Intermediate Similarity	NPD4795	Phase 2
0.7922	Intermediate Similarity	NPD7558	Phase 2
0.7893	Intermediate Similarity	NPD8091	Phase 3
0.7879	Intermediate Similarity	NPD4885	Approved
0.785	Intermediate Similarity	NPD7948	Phase 1
0.7808	Intermediate Similarity	NPD5530	Phase 1
0.7773	Intermediate Similarity	NPD6230	Discontinued
0.7773	Intermediate Similarity	NPD7453	Approved
0.7773	Intermediate Similarity	NPD7452	Approved
0.7759	Intermediate Similarity	NPD6503	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD1739	Approved
0.7742	Intermediate Similarity	NPD1740	Approved
0.7737	Intermediate Similarity	NPD8442	Discontinued
0.7733	Intermediate Similarity	NPD7112	Discontinued
0.7716	Intermediate Similarity	NPD8512	Phase 3
0.7713	Intermediate Similarity	NPD4131	Phase 3
0.7656	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7859	Phase 2
0.7644	Intermediate Similarity	NPD3920	Phase 2
0.7632	Intermediate Similarity	NPD3763	Approved
0.7625	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7623	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD5930	Phase 3
0.7598	Intermediate Similarity	NPD5070	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD6242	Discontinued
0.7597	Intermediate Similarity	NPD5559	Phase 2
0.7593	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7577	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6969	Phase 2
0.7564	Intermediate Similarity	NPD6968	Phase 2
0.7547	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD3825	Phase 3
0.7533	Intermediate Similarity	NPD5902	Approved
0.7533	Intermediate Similarity	NPD5903	Approved
0.7532	Intermediate Similarity	NPD1954	Phase 1
0.7511	Intermediate Similarity	NPD6964	Approved
0.7511	Intermediate Similarity	NPD6963	Approved
0.7511	Intermediate Similarity	NPD7674	Phase 3
0.7511	Intermediate Similarity	NPD7676	Clinical (unspecified phase)
0.7511	Intermediate Similarity	NPD7675	Phase 3
0.75	Intermediate Similarity	NPD2189	Approved
0.75	Intermediate Similarity	NPD2187	Approved
0.75	Intermediate Similarity	NPD7956	Approved
0.75	Intermediate Similarity	NPD6569	Phase 2
0.75	Intermediate Similarity	NPD7955	Approved
0.7489	Intermediate Similarity	NPD1322	Clinical (unspecified phase)
0.7478	Intermediate Similarity	NPD4502	Phase 2
0.7478	Intermediate Similarity	NPD3402	Phase 1
0.7478	Intermediate Similarity	NPD7194	Discontinued
0.7477	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD7708	Approved
0.7468	Intermediate Similarity	NPD4080	Discontinued
0.7457	Intermediate Similarity	NPD7219	Approved
0.7457	Intermediate Similarity	NPD1856	Discontinued
0.7457	Intermediate Similarity	NPD7221	Approved
0.7455	Intermediate Similarity	NPD1392	Approved
0.7438	Intermediate Similarity	NPD7620	Phase 2
0.7429	Intermediate Similarity	NPD6244	Phase 3
0.7429	Intermediate Similarity	NPD6243	Phase 3
0.7418	Intermediate Similarity	NPD8358	Approved
0.7411	Intermediate Similarity	NPD3003	Approved
0.7401	Intermediate Similarity	NPD5066	Phase 2
0.7401	Intermediate Similarity	NPD5067	Phase 2
0.7395	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6773	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD4558	Phase 2
0.7386	Intermediate Similarity	NPD7025	Clinical (unspecified phase)
0.738	Intermediate Similarity	NPD6140	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD7067	Approved
0.7366	Intermediate Similarity	NPD7068	Approved
0.7362	Intermediate Similarity	NPD7603	Discontinued
0.7352	Intermediate Similarity	NPD4418	Discontinued
0.7352	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7352	Intermediate Similarity	NPD7803	Approved
0.7345	Intermediate Similarity	NPD5863	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD484	Approved
0.7333	Intermediate Similarity	NPD5065	Approved
0.7325	Intermediate Similarity	NPD4876	Phase 3
0.7325	Intermediate Similarity	NPD4875	Phase 3
0.732	Intermediate Similarity	NPD7169	Suspended
0.7308	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD7426	Phase 1
0.728	Intermediate Similarity	NPD7797	Approved
0.728	Intermediate Similarity	NPD7796	Approved
0.7257	Intermediate Similarity	NPD5601	Phase 2
0.7254	Intermediate Similarity	NPD6473	Phase 1
0.7253	Intermediate Similarity	NPD6501	Approved
0.7253	Intermediate Similarity	NPD6500	Approved
0.7247	Intermediate Similarity	NPD5644	Phase 1
0.7243	Intermediate Similarity	NPD4203	Approved
0.7243	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7243	Intermediate Similarity	NPD8016	Phase 3
0.7243	Intermediate Similarity	NPD4204	Approved
0.7243	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD3478	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD8247	Approved
0.724	Intermediate Similarity	NPD3477	Phase 2
0.724	Intermediate Similarity	NPD8246	Approved
0.7232	Intermediate Similarity	NPD4511	Phase 1
0.7227	Intermediate Similarity	NPD7555	Discontinued
0.7227	Intermediate Similarity	NPD4551	Phase 2
0.7224	Intermediate Similarity	NPD4440	Clinical (unspecified phase)
0.722	Intermediate Similarity	NPD4548	Discontinued
0.7218	Intermediate Similarity	NPD8101	Phase 3
0.7218	Intermediate Similarity	NPD5482	Discontinued
0.7217	Intermediate Similarity	NPD3330	Phase 1
0.721	Intermediate Similarity	NPD8109	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD5522	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6491	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD6531	Approved
0.7194	Intermediate Similarity	NPD6530	Approved
0.7174	Intermediate Similarity	NPD949	Phase 1
0.7162	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7149	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7148	Intermediate Similarity	NPD3343	Phase 3
0.7143	Intermediate Similarity	NPD7069	Discontinued
0.7143	Intermediate Similarity	NPD1768	Approved
0.7137	Intermediate Similarity	NPD3354	Phase 2
0.7137	Intermediate Similarity	NPD6568	Discontinued
0.7137	Intermediate Similarity	NPD6985	Discontinued
0.7132	Intermediate Similarity	NPD3255	Phase 1
0.7132	Intermediate Similarity	NPD3254	Phase 1
0.7119	Intermediate Similarity	NPD5147	Discontinued
0.7119	Intermediate Similarity	NPD4881	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7671	Approved
0.7118	Intermediate Similarity	NPD7672	Approved
0.7112	Intermediate Similarity	NPD7571	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD6219	Discontinued
0.7105	Intermediate Similarity	NPD8403	Phase 1
0.7102	Intermediate Similarity	NPD5905	Phase 1
0.7101	Intermediate Similarity	NPD7719	Discontinued
0.7097	Intermediate Similarity	NPD8100	Phase 3
0.7095	Intermediate Similarity	NPD6131	Phase 1
0.7093	Intermediate Similarity	NPD7925	Phase 2
0.7093	Intermediate Similarity	NPD7924	Phase 2
0.7091	Intermediate Similarity	NPD6281	Approved
0.7089	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1923	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD6572	Phase 2
0.7085	Intermediate Similarity	NPD6573	Phase 3
0.7083	Intermediate Similarity	NPD7710	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6856	Discontinued
0.7075	Intermediate Similarity	NPD5911	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1078	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD802	Phase 2
0.7067	Intermediate Similarity	NPD2175	Phase 3
0.7067	Intermediate Similarity	NPD2177	Approved
0.7067	Intermediate Similarity	NPD2176	Approved
0.7064	Intermediate Similarity	NPD4889	Approved
0.7061	Intermediate Similarity	NPD3397	Phase 2
0.7054	Intermediate Similarity	NPD2952	Discontinued
0.7054	Intermediate Similarity	NPD7589	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD6769	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD7567	Approved
0.7051	Intermediate Similarity	NPD6147	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD4454	Phase 2
0.7048	Intermediate Similarity	NPD5669	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6975	Discontinued
0.7045	Intermediate Similarity	NPD4021	Phase 2
0.7042	Intermediate Similarity	NPD6553	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD5007	Approved
0.704	Intermediate Similarity	NPD3810	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD4375	Approved
0.7029	Intermediate Similarity	NPD5703	Discontinued
0.7029	Intermediate Similarity	NPD6246	Approved
0.7026	Intermediate Similarity	NPD5936	Approved
0.7026	Intermediate Similarity	NPD5939	Approved
0.7025	Intermediate Similarity	NPD4996	Approved
0.7025	Intermediate Similarity	NPD4995	Approved
0.7022	Intermediate Similarity	NPD7889	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD7980	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD4989	Phase 2

Structure

NPC295228 OpenBabel07101719142D 35 40 0 0 1 0 0 0 0 0999 V2000 2.7210 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 2.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7210 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 1.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5823 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 0.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8549 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.6691 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.1701 -3.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -3.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -2.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 30 2 0 0 0 0 10 32 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 4 1 1 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 11 1 6 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 32 1 6 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21668793
ChEMBL	CHEMBL481241
ZINC

Physicochemical Properties

Molecular Weight:	471.25
ALogP:	-1.2736
MLogP:	3.99
XLogP:	4.447
# Rotatable Bonds:	9
Polar Surface Area:	70.61
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	35

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