NPASS Natural Product

Natural Product: NPC302548

Natural Product ID:	NPC302548
Common Name:	n.a.
IUPAC Name:
Synonyms:	14Alpha-Hydroxygelsamydine
Molecular Formula:	C29H36N2O7
Standard InCHIKey:	CBVXQOVXUHPFED-QNMYMKJASA-N
Standard InCHI:	InChI=1S/C29H36N2O7/c1-13-9-21-22(16(13)11-32)15(27(34)38-21)8-14(2)24-23-17-12-37-26(25(23)33)29(10-19(17)30-24)18-6-4-5-7-20(18)31(36-3)28(29)35/h4-7,13-17,19,21-23,25-26,32-33H,8-12H2,1-3H3/t13-,14+,15-,16+,17+,19-,21-,22+,23+,25+,26+,29-/m0/s1
Canonical SMILES:	OC[C@@H]1[C@@H](C)C[C@H]2[C@@H]1[C@H](C[C@H](C1=N[C@@H]3[C@@H]4[C@H]1[C@@H](O)[C@H]([C@@]1(C3)C(=O)N(c3c1cccc3)OC)OC4)C)C(=O)O2
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
NPO21995	Gelsemium elegans	Species	Gelsemiaceae	Eukaryota				PMID[16989532]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	18519722
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	18519722
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	18443122
NPT168	Cell Line	P388	Mus musculus	IC50	>	10000	nM	18443122

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 NPC302548 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	184
0.1-0.2	871
0.2-0.3	2271
0.3-0.4	9417
0.4-0.5	14574
0.5-0.6	2936
0.6-0.7	586
0.7-0.8	43
0.8-0.85	3
0.85-0.9	2
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9773	High Similarity	NPC475559
0.9045	High Similarity	NPC282092
0.8966	High Similarity	NPC13367
0.8933	High Similarity	NPC245741
0.8448	Intermediate Similarity	NPC143457
0.8187	Intermediate Similarity	NPC475489
0.802	Intermediate Similarity	NPC14339
0.7968	Intermediate Similarity	NPC477159
0.779	Intermediate Similarity	NPC286871
0.7765	Intermediate Similarity	NPC29285
0.776	Intermediate Similarity	NPC284706
0.7513	Intermediate Similarity	NPC472209
0.75	Intermediate Similarity	NPC176983
0.7433	Intermediate Similarity	NPC469462
0.7423	Intermediate Similarity	NPC469460
0.7407	Intermediate Similarity	NPC210415
0.7407	Intermediate Similarity	NPC21752
0.7407	Intermediate Similarity	NPC293255
0.7407	Intermediate Similarity	NPC181138
0.7407	Intermediate Similarity	NPC298851
0.7407	Intermediate Similarity	NPC276993
0.7405	Intermediate Similarity	NPC472120
0.7405	Intermediate Similarity	NPC472101
0.7358	Intermediate Similarity	NPC475962
0.733	Intermediate Similarity	NPC129624
0.7326	Intermediate Similarity	NPC472106
0.7258	Intermediate Similarity	NPC309531
0.7258	Intermediate Similarity	NPC472102
0.7243	Intermediate Similarity	NPC153694
0.7243	Intermediate Similarity	NPC211525
0.724	Intermediate Similarity	NPC476441
0.7234	Intermediate Similarity	NPC470069
0.7234	Intermediate Similarity	NPC52059
0.7219	Intermediate Similarity	NPC472117
0.7204	Intermediate Similarity	NPC97380
0.7204	Intermediate Similarity	NPC148468
0.7204	Intermediate Similarity	NPC243673
0.7204	Intermediate Similarity	NPC310403
0.7204	Intermediate Similarity	NPC263709
0.7204	Intermediate Similarity	NPC63210
0.7179	Intermediate Similarity	NPC476428
0.7177	Intermediate Similarity	NPC477160
0.7135	Intermediate Similarity	NPC476425
0.7127	Intermediate Similarity	NPC472100
0.7059	Intermediate Similarity	NPC90967
0.7043	Intermediate Similarity	NPC161827
0.7026	Intermediate Similarity	NPC476326
0.7017	Intermediate Similarity	NPC472103
0.7016	Intermediate Similarity	NPC278887
0.7005	Intermediate Similarity	NPC471512
0.6984	Remote Similarity	NPC474058
0.6968	Remote Similarity	NPC113946
0.6961	Remote Similarity	NPC243626
0.6947	Remote Similarity	NPC472121
0.6934	Remote Similarity	NPC469743
0.6931	Remote Similarity	NPC105055
0.6931	Remote Similarity	NPC22689
0.6931	Remote Similarity	NPC469461
0.692	Remote Similarity	NPC473486
0.692	Remote Similarity	NPC475316
0.6895	Remote Similarity	NPC201424
0.6875	Remote Similarity	NPC473781
0.6875	Remote Similarity	NPC470631
0.6875	Remote Similarity	NPC35390
0.6866	Remote Similarity	NPC291759
0.6866	Remote Similarity	NPC249428
0.6847	Remote Similarity	NPC473298
0.6823	Remote Similarity	NPC313757
0.6818	Remote Similarity	NPC218594
0.6818	Remote Similarity	NPC99043
0.6816	Remote Similarity	NPC133591
0.6796	Remote Similarity	NPC230313
0.6796	Remote Similarity	NPC34717
0.6796	Remote Similarity	NPC221687
0.678	Remote Similarity	NPC473004
0.6766	Remote Similarity	NPC97584
0.6763	Remote Similarity	NPC473375
0.6763	Remote Similarity	NPC97100
0.6749	Remote Similarity	NPC181928
0.6734	Remote Similarity	NPC321211
0.673	Remote Similarity	NPC474077
0.6728	Remote Similarity	NPC229348
0.6719	Remote Similarity	NPC315368
0.6714	Remote Similarity	NPC18661
0.6714	Remote Similarity	NPC277350
0.6712	Remote Similarity	NPC106593
0.6701	Remote Similarity	NPC96901
0.67	Remote Similarity	NPC38823
0.67	Remote Similarity	NPC207033
0.67	Remote Similarity	NPC11149
0.6684	Remote Similarity	NPC473297
0.6683	Remote Similarity	NPC476218
0.6683	Remote Similarity	NPC186669
0.6683	Remote Similarity	NPC108804
0.6682	Remote Similarity	NPC475778
0.6667	Remote Similarity	NPC279527
0.6667	Remote Similarity	NPC214960
0.665	Remote Similarity	NPC322621
0.665	Remote Similarity	NPC25401
0.665	Remote Similarity	NPC475094
0.665	Remote Similarity	NPC472097
0.665	Remote Similarity	NPC52262
0.6649	Remote Similarity	NPC477156
0.6649	Remote Similarity	NPC477157
0.6635	Remote Similarity	NPC214428
0.6635	Remote Similarity	NPC476205
0.6635	Remote Similarity	NPC476256
0.6635	Remote Similarity	NPC259791
0.6635	Remote Similarity	NPC476212
0.6635	Remote Similarity	NPC476206
0.6635	Remote Similarity	NPC476207
0.6635	Remote Similarity	NPC476129
0.6635	Remote Similarity	NPC476257
0.6633	Remote Similarity	NPC264482
0.6633	Remote Similarity	NPC203202
0.6632	Remote Similarity	NPC225319
0.6632	Remote Similarity	NPC478076
0.6623	Remote Similarity	NPC473565
0.6622	Remote Similarity	NPC140311
0.6616	Remote Similarity	NPC139085
0.6616	Remote Similarity	NPC251212
0.6616	Remote Similarity	NPC214626
0.6607	Remote Similarity	NPC473667
0.6602	Remote Similarity	NPC473008
0.6601	Remote Similarity	NPC472119
0.66	Remote Similarity	NPC260075
0.6591	Remote Similarity	NPC234772
0.659	Remote Similarity	NPC234999
0.6585	Remote Similarity	NPC472323
0.6585	Remote Similarity	NPC14994
0.6578	Remote Similarity	NPC233727
0.6567	Remote Similarity	NPC6974
0.6558	Remote Similarity	NPC477161
0.6552	Remote Similarity	NPC159963
0.6546	Remote Similarity	NPC477158
0.6543	Remote Similarity	NPC212799
0.654	Remote Similarity	NPC102008
0.654	Remote Similarity	NPC149708
0.6538	Remote Similarity	NPC204970
0.6535	Remote Similarity	NPC39822
0.6533	Remote Similarity	NPC285622
0.653	Remote Similarity	NPC476467
0.6522	Remote Similarity	NPC243162
0.6516	Remote Similarity	NPC62844
0.6516	Remote Similarity	NPC193361
0.6513	Remote Similarity	NPC476231
0.6512	Remote Similarity	NPC185742
0.6512	Remote Similarity	NPC475847
0.6507	Remote Similarity	NPC290529
0.65	Remote Similarity	NPC473006
0.65	Remote Similarity	NPC477462
0.6495	Remote Similarity	NPC474116
0.6495	Remote Similarity	NPC162730
0.6482	Remote Similarity	NPC355
0.6477	Remote Similarity	NPC317758
0.6476	Remote Similarity	NPC267926
0.6476	Remote Similarity	NPC474121
0.6476	Remote Similarity	NPC476436
0.6474	Remote Similarity	NPC162104
0.646	Remote Similarity	NPC266192
0.6459	Remote Similarity	NPC55493
0.6457	Remote Similarity	NPC82070
0.6455	Remote Similarity	NPC292517
0.6455	Remote Similarity	NPC151976
0.6452	Remote Similarity	NPC474905
0.645	Remote Similarity	NPC238278
0.6449	Remote Similarity	NPC136573
0.6449	Remote Similarity	NPC176371
0.6447	Remote Similarity	NPC57690
0.6447	Remote Similarity	NPC473458
0.6444	Remote Similarity	NPC2395
0.6441	Remote Similarity	NPC204491
0.6441	Remote Similarity	NPC476114
0.6432	Remote Similarity	NPC477394
0.6432	Remote Similarity	NPC315051
0.6432	Remote Similarity	NPC235885
0.6432	Remote Similarity	NPC469915
0.6432	Remote Similarity	NPC141428
0.6432	Remote Similarity	NPC241024
0.6432	Remote Similarity	NPC90358
0.6432	Remote Similarity	NPC107828
0.6429	Remote Similarity	NPC203972
0.6429	Remote Similarity	NPC35510
0.6429	Remote Similarity	NPC52254
0.6429	Remote Similarity	NPC253667
0.6425	Remote Similarity	NPC473815
0.6419	Remote Similarity	NPC475223
0.6419	Remote Similarity	NPC471436
0.6414	Remote Similarity	NPC472115
0.6414	Remote Similarity	NPC472114
0.6413	Remote Similarity	NPC15384
0.6413	Remote Similarity	NPC473837
0.6413	Remote Similarity	NPC287358
0.6413	Remote Similarity	NPC244425
0.6408	Remote Similarity	NPC62510
0.6408	Remote Similarity	NPC473007
0.6406	Remote Similarity	NPC477173
0.6404	Remote Similarity	NPC79107
0.6404	Remote Similarity	NPC475424
0.6391	Remote Similarity	NPC473806

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC302548 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	151
0.1-0.2	426
0.2-0.3	701
0.3-0.4	1660
0.4-0.5	3899
0.5-0.6	2137
0.6-0.7	185
0.7-0.8	2
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
0.7258	Intermediate Similarity	NPD7600	Phase 2
0.7204	Intermediate Similarity	NPD7599	Phase 2
0.6862	Remote Similarity	NPD5743	Approved
0.6862	Remote Similarity	NPD5742	Approved
0.6862	Remote Similarity	NPD5741	Approved
0.6825	Remote Similarity	NPD7105	Phase 1
0.6809	Remote Similarity	NPD4120	Approved
0.6809	Remote Similarity	NPD4121	Phase 3
0.6714	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD5715	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD1663	Discontinued
0.6596	Remote Similarity	NPD4682	Phase 2
0.654	Remote Similarity	NPD7777	Approved
0.654	Remote Similarity	NPD53	Approved
0.654	Remote Similarity	NPD7778	Approved
0.6536	Remote Similarity	NPD4738	Phase 2
0.6505	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6498	Remote Similarity	NPD8423	Phase 2
0.6498	Remote Similarity	NPD8399	Phase 1
0.6495	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD8326	Phase 3
0.6486	Remote Similarity	NPD8325	Phase 3
0.6486	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD4427	Phase 2
0.6406	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7001	Phase 3
0.639	Remote Similarity	NPD8658	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD2613	Approved
0.6386	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4499	Approved
0.6364	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD6642	Approved
0.6355	Remote Similarity	NPD6641	Approved
0.633	Remote Similarity	NPD2820	Phase 3
0.6321	Remote Similarity	NPD4602	Approved
0.632	Remote Similarity	NPD8374	Phase 3
0.6311	Remote Similarity	NPD7878	Phase 2
0.63	Remote Similarity	NPD2844	Phase 3
0.6293	Remote Similarity	NPD5898	Approved
0.6293	Remote Similarity	NPD6878	Phase 2
0.6293	Remote Similarity	NPD6879	Phase 2
0.6293	Remote Similarity	NPD5897	Approved
0.6293	Remote Similarity	NPD5899	Approved
0.6284	Remote Similarity	NPD2570	Approved
0.6284	Remote Similarity	NPD3090	Approved
0.6284	Remote Similarity	NPD3616	Approved
0.6284	Remote Similarity	NPD3088	Approved
0.6284	Remote Similarity	NPD2571	Approved
0.6284	Remote Similarity	NPD2574	Discontinued
0.6284	Remote Similarity	NPD3089	Approved
0.6284	Remote Similarity	NPD4746	Phase 3
0.6284	Remote Similarity	NPD4745	Approved
0.6284	Remote Similarity	NPD3615	Approved
0.6284	Remote Similarity	NPD3087	Approved
0.6284	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD2566	Approved
0.6284	Remote Similarity	NPD3614	Approved
0.6284	Remote Similarity	NPD2573	Approved
0.6277	Remote Similarity	NPD2365	Approved
0.6269	Remote Similarity	NPD7795	Phase 2
0.6268	Remote Similarity	NPD6891	Phase 2
0.6263	Remote Similarity	NPD7295	Approved
0.6262	Remote Similarity	NPD5003	Discontinued
0.6256	Remote Similarity	NPD5076	Approved
0.6256	Remote Similarity	NPD5077	Approved
0.625	Remote Similarity	NPD8416	Discontinued
0.625	Remote Similarity	NPD4600	Approved
0.625	Remote Similarity	NPD4601	Approved
0.625	Remote Similarity	NPD5942	Approved
0.625	Remote Similarity	NPD5941	Approved
0.625	Remote Similarity	NPD4432	Discontinued
0.6244	Remote Similarity	NPD4506	Discontinued
0.6233	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD7962	Phase 2
0.6216	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD4684	Phase 3
0.6216	Remote Similarity	NPD4685	Phase 3
0.6216	Remote Similarity	NPD4686	Approved
0.6213	Remote Similarity	NPD8329	Phase 3
0.6211	Remote Similarity	NPD7487	Discontinued
0.621	Remote Similarity	NPD8283	Approved
0.621	Remote Similarity	NPD8282	Approved
0.621	Remote Similarity	NPD8098	Approved
0.621	Remote Similarity	NPD56	Approved
0.6204	Remote Similarity	NPD6999	Discontinued
0.6204	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6204	Remote Similarity	NPD6874	Approved
0.6201	Remote Similarity	NPD6995	Phase 1
0.6188	Remote Similarity	NPD7070	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD6206	Phase 1
0.6186	Remote Similarity	NPD7606	Phase 3
0.6183	Remote Similarity	NPD8172	Phase 2
0.6183	Remote Similarity	NPD8173	Phase 2
0.6182	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.618	Remote Similarity	NPD3131	Approved
0.618	Remote Similarity	NPD4218	Approved
0.618	Remote Similarity	NPD4217	Approved
0.618	Remote Similarity	NPD3132	Approved
0.618	Remote Similarity	NPD4216	Approved
0.618	Remote Similarity	NPD4215	Approved
0.618	Remote Similarity	NPD2610	Approved
0.618	Remote Similarity	NPD2612	Approved
0.618	Remote Similarity	NPD2609	Approved
0.618	Remote Similarity	NPD2611	Approved
0.618	Remote Similarity	NPD2608	Approved
0.6179	Remote Similarity	NPD6659	Phase 2
0.6178	Remote Similarity	NPD5595	Clinical (unspecified phase)
0.6178	Remote Similarity	NPD7707	Approved
0.6175	Remote Similarity	NPD6805	Discontinued
0.6173	Remote Similarity	NPD5257	Clinical (unspecified phase)
0.6162	Remote Similarity	NPD5185	Approved
0.6162	Remote Similarity	NPD5184	Approved
0.6162	Remote Similarity	NPD5182	Approved
0.6161	Remote Similarity	NPD4334	Discontinued
0.6161	Remote Similarity	NPD7605	Discovery
0.6158	Remote Similarity	NPD3824	Phase 1
0.6157	Remote Similarity	NPD7946	Pre-registration
0.6151	Remote Similarity	NPD7576	Discontinued
0.615	Remote Similarity	NPD7570	Approved
0.615	Remote Similarity	NPD8160	Phase 2
0.615	Remote Similarity	NPD7569	Approved
0.6142	Remote Similarity	NPD6913	Approved
0.6141	Remote Similarity	NPD7921	Approved
0.614	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD2093	Discontinued
0.6136	Remote Similarity	NPD5426	Phase 3
0.6135	Remote Similarity	NPD3227	Phase 2
0.6132	Remote Similarity	NPD2564	Approved
0.6132	Remote Similarity	NPD2565	Phase 2
0.6131	Remote Similarity	NPD2511	Approved
0.6129	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD8643	Discontinued
0.6126	Remote Similarity	NPD2575	Approved
0.6114	Remote Similarity	NPD7478	Approved
0.6103	Remote Similarity	NPD8240	Discontinued
0.6103	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6101	Remote Similarity	NPD4501	Approved
0.6101	Remote Similarity	NPD4500	Approved
0.6099	Remote Similarity	NPD7941	Phase 3
0.6093	Remote Similarity	NPD5947	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD7944	Discontinued
0.6091	Remote Similarity	NPD6176	Phase 1
0.6089	Remote Similarity	NPD8097	Phase 3
0.6089	Remote Similarity	NPD8096	Phase 3
0.6085	Remote Similarity	NPD7688	Phase 1
0.6082	Remote Similarity	NPD5881	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD1036	Approved
0.6073	Remote Similarity	NPD5024	Approved
0.6065	Remote Similarity	NPD7880	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD6416	Phase 2
0.6061	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD7770	Phase 3
0.6055	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6055	Remote Similarity	NPD6248	Phase 2
0.6055	Remote Similarity	NPD6249	Phase 2
0.605	Remote Similarity	NPD2996	Approved
0.6049	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD43	Approved
0.6049	Remote Similarity	NPD6182	Approved
0.6048	Remote Similarity	NPD7482	Phase 2
0.6048	Remote Similarity	NPD7483	Phase 2
0.6048	Remote Similarity	NPD2096	Phase 2
0.6048	Remote Similarity	NPD2091	Phase 2
0.6044	Remote Similarity	NPD7470	Discontinued
0.6042	Remote Similarity	NPD3016	Clinical (unspecified phase)
0.6041	Remote Similarity	NPD7769	Phase 3
0.604	Remote Similarity	NPD5430	Discontinued
0.6035	Remote Similarity	NPD4897	Phase 2
0.603	Remote Similarity	NPD7011	Discontinued
0.6027	Remote Similarity	NPD6519	Phase 2
0.6026	Remote Similarity	NPD4086	Phase 1
0.602	Remote Similarity	NPD2995	Approved
0.6018	Remote Similarity	NPD5487	Phase 1
0.6018	Remote Similarity	NPD4852	Phase 2
0.601	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.601	Remote Similarity	NPD8417	Discontinued
0.6009	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6009	Remote Similarity	NPD4397	Phase 1
0.6009	Remote Similarity	NPD7234	Approved
0.6009	Remote Similarity	NPD6261	Phase 3
0.6009	Remote Similarity	NPD7233	Approved
0.6	Remote Similarity	NPD4315	Phase 2
0.6	Remote Similarity	NPD2092	Phase 2
0.6	Remote Similarity	NPD2094	Phase 2
0.6	Remote Similarity	NPD7252	Clinical (unspecified phase)
0.6	Remote Similarity	NPD2095	Phase 2
0.6	Remote Similarity	NPD6665	Discontinued
0.5991	Remote Similarity	NPD5411	Discontinued
0.599	Remote Similarity	NPD7082	Approved
0.5989	Remote Similarity	NPD6325	Discontinued
0.5982	Remote Similarity	NPD7665	Phase 2
0.5982	Remote Similarity	NPD7666	Phase 3
0.598	Remote Similarity	NPD6457	Approved
0.598	Remote Similarity	NPD3067	Approved
0.598	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.598	Remote Similarity	NPD6395	Phase 2
0.5969	Remote Similarity	NPD4152	Approved
0.5967	Remote Similarity	NPD2584	Suspended
0.5966	Remote Similarity	NPD7820	Phase 3
0.5963	Remote Similarity	NPD7238	Clinical (unspecified phase)

Structure

NPC302548 OpenBabel07101718192D 38 44 0 0 1 0 0 0 0 0999 V2000 5.3797 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 -2.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 -1.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 -1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -0.2111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7146 -0.8691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3251 -1.0087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7420 0.0610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7253 1.4055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0762 -1.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 0.6405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1533 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -1.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2073 -0.7040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8325 1.1334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8154 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 0.5421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9021 -0.0203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3422 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -0.2245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6977 -0.1044 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 2.5210 1.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -2.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 2.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 0.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 0.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -2.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 2 0 0 0 0 7 20 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 11 32 1 0 0 0 0 12 37 1 0 0 0 0 13 1 1 1 0 0 0 13 16 1 0 0 0 0 14 2 1 1 0 0 0 14 24 1 0 0 0 0 15 8 1 1 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 11 1 6 0 0 0 16 22 1 0 0 0 0 17 12 1 1 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 10 1 1 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 9 1 6 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 29 1 0 0 0 0 26 37 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 35 2 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559138
ChEMBL	CHEMBL510608
ZINC

Physicochemical Properties

Molecular Weight:	524.25
ALogP:	-3.0174
MLogP:	3.66
XLogP:	1.19
# Rotatable Bonds:	10
Polar Surface Area:	117.89
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	38

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