NPASS Natural Product

Natural Product: NPC129624

Natural Product ID:	NPC129624
Common Name:	Bruceolline N
IUPAC Name:	(3R)-3-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one
Synonyms:	Bruceolline N
Molecular Formula:	C19H27NO9
Standard InCHIKey:	QKHYSKWZRQYVRE-JYHHGOMKSA-N
Standard InCHI:	InChI=1S/C19H27NO9/c1-18(2,27)12(22)7-19(28)9-5-3-4-6-10(9)20(17(19)26)16-15(25)14(24)13(23)11(8-21)29-16/h3-6,11-16,21-25,27-28H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,16-,19-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1c2ccccc2[C@](C1=O)(O)C[C@@H](C(O)(C)C)O
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
NPO15436	Brucea mollis	Species	Simaroubaceae	Eukaryota	Stems			PMID[22070654]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	22070654
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	22070654
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	22070654
NPT2	Others	Unspecified		IC50	>	10000	nM	22070654
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	22070654

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 NPC129624 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	174
0.1-0.2	805
0.2-0.3	2287
0.3-0.4	7865
0.4-0.5	12603
0.5-0.6	6137
0.6-0.7	943
0.7-0.8	73
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8107	Intermediate Similarity	NPC313757
0.8023	Intermediate Similarity	NPC477159
0.7877	Intermediate Similarity	NPC245741
0.7733	Intermediate Similarity	NPC472120
0.7733	Intermediate Similarity	NPC472117
0.7733	Intermediate Similarity	NPC472101
0.7692	Intermediate Similarity	NPC282092
0.7654	Intermediate Similarity	NPC475094
0.7644	Intermediate Similarity	NPC472106
0.7609	Intermediate Similarity	NPC284706
0.7578	Intermediate Similarity	NPC476102
0.7578	Intermediate Similarity	NPC260045
0.7578	Intermediate Similarity	NPC293377
0.7578	Intermediate Similarity	NPC79465
0.7578	Intermediate Similarity	NPC76785
0.7578	Intermediate Similarity	NPC9687
0.7578	Intermediate Similarity	NPC273907
0.7578	Intermediate Similarity	NPC474811
0.7578	Intermediate Similarity	NPC151706
0.7578	Intermediate Similarity	NPC475318
0.7578	Intermediate Similarity	NPC49577
0.7578	Intermediate Similarity	NPC475598
0.7578	Intermediate Similarity	NPC474855
0.7578	Intermediate Similarity	NPC90194
0.7578	Intermediate Similarity	NPC118099
0.7578	Intermediate Similarity	NPC474787
0.7572	Intermediate Similarity	NPC309531
0.7572	Intermediate Similarity	NPC472102
0.7529	Intermediate Similarity	NPC85651
0.75	Intermediate Similarity	NPC29285
0.75	Intermediate Similarity	NPC291759
0.7471	Intermediate Similarity	NPC315368
0.7446	Intermediate Similarity	NPC133591
0.7405	Intermediate Similarity	NPC207033
0.7405	Intermediate Similarity	NPC38823
0.7405	Intermediate Similarity	NPC262725
0.7401	Intermediate Similarity	NPC472115
0.7401	Intermediate Similarity	NPC472114
0.7382	Intermediate Similarity	NPC149708
0.736	Intermediate Similarity	NPC477160
0.7358	Intermediate Similarity	NPC471512
0.7356	Intermediate Similarity	NPC113946
0.7353	Intermediate Similarity	NPC242000
0.7345	Intermediate Similarity	NPC471124
0.733	Intermediate Similarity	NPC302548
0.733	Intermediate Similarity	NPC475559
0.7318	Intermediate Similarity	NPC469915
0.7314	Intermediate Similarity	NPC471122
0.7293	Intermediate Similarity	NPC13367
0.7289	Intermediate Similarity	NPC315051
0.7273	Intermediate Similarity	NPC320064
0.7268	Intermediate Similarity	NPC321211
0.7262	Intermediate Similarity	NPC308197
0.7258	Intermediate Similarity	NPC322621
0.7232	Intermediate Similarity	NPC176983
0.7232	Intermediate Similarity	NPC286871
0.7228	Intermediate Similarity	NPC11149
0.7216	Intermediate Similarity	NPC475489
0.7189	Intermediate Similarity	NPC475962
0.7157	Intermediate Similarity	NPC14339
0.7143	Intermediate Similarity	NPC96901
0.7135	Intermediate Similarity	NPC221687
0.7129	Intermediate Similarity	NPC473458
0.7115	Intermediate Similarity	NPC477394
0.7098	Intermediate Similarity	NPC473375
0.7098	Intermediate Similarity	NPC97100
0.7079	Intermediate Similarity	NPC143457
0.7074	Intermediate Similarity	NPC62510
0.7031	Intermediate Similarity	NPC473004
0.7019	Intermediate Similarity	NPC148124
0.7016	Intermediate Similarity	NPC22689
0.7016	Intermediate Similarity	NPC473298
0.7016	Intermediate Similarity	NPC105055
0.7011	Intermediate Similarity	NPC470548
0.7	Intermediate Similarity	NPC473815
0.6995	Remote Similarity	NPC470485
0.6995	Remote Similarity	NPC475316
0.6995	Remote Similarity	NPC473486
0.6983	Remote Similarity	NPC474058
0.698	Remote Similarity	NPC25961
0.6979	Remote Similarity	NPC25401
0.6975	Remote Similarity	NPC65310
0.6974	Remote Similarity	NPC90967
0.6971	Remote Similarity	NPC99724
0.6967	Remote Similarity	NPC471513
0.6957	Remote Similarity	NPC276993
0.6957	Remote Similarity	NPC307640
0.6957	Remote Similarity	NPC298851
0.6957	Remote Similarity	NPC293255
0.6957	Remote Similarity	NPC21752
0.6957	Remote Similarity	NPC181138
0.6957	Remote Similarity	NPC210415
0.6952	Remote Similarity	NPC122886
0.6952	Remote Similarity	NPC39822
0.6948	Remote Similarity	NPC470631
0.6948	Remote Similarity	NPC35390
0.6948	Remote Similarity	NPC473781
0.6944	Remote Similarity	NPC476231
0.6941	Remote Similarity	NPC251439
0.6936	Remote Similarity	NPC146370
0.6931	Remote Similarity	NPC97584
0.6923	Remote Similarity	NPC214960
0.6923	Remote Similarity	NPC279527
0.6911	Remote Similarity	NPC14994
0.6901	Remote Similarity	NPC477397
0.6898	Remote Similarity	NPC218594
0.6898	Remote Similarity	NPC99043
0.6895	Remote Similarity	NPC49184
0.6891	Remote Similarity	NPC470483
0.6887	Remote Similarity	NPC248903
0.6885	Remote Similarity	NPC470971
0.6882	Remote Similarity	NPC476441
0.6878	Remote Similarity	NPC159963
0.6878	Remote Similarity	NPC217903
0.6875	Remote Similarity	NPC288110
0.6872	Remote Similarity	NPC211525
0.6872	Remote Similarity	NPC153694
0.6865	Remote Similarity	NPC285622
0.6862	Remote Similarity	NPC166169
0.6851	Remote Similarity	NPC35510
0.6851	Remote Similarity	NPC253667
0.685	Remote Similarity	NPC207971
0.6845	Remote Similarity	NPC186669
0.6842	Remote Similarity	NPC302235
0.684	Remote Similarity	NPC26928
0.6839	Remote Similarity	NPC472100
0.6831	Remote Similarity	NPC278887
0.6829	Remote Similarity	NPC116178
0.6829	Remote Similarity	NPC127996
0.6816	Remote Similarity	NPC268077
0.6812	Remote Similarity	NPC234772
0.681	Remote Similarity	NPC474847
0.6808	Remote Similarity	NPC470480
0.6806	Remote Similarity	NPC473007
0.68	Remote Similarity	NPC1464
0.6796	Remote Similarity	NPC201424
0.6786	Remote Similarity	NPC230313
0.6786	Remote Similarity	NPC243626
0.6774	Remote Similarity	NPC251212
0.6774	Remote Similarity	NPC214626
0.6774	Remote Similarity	NPC139085
0.6774	Remote Similarity	NPC476425
0.6772	Remote Similarity	NPC475685
0.6768	Remote Similarity	NPC311054
0.6768	Remote Similarity	NPC112752
0.6753	Remote Similarity	NPC471195
0.6753	Remote Similarity	NPC471196
0.6753	Remote Similarity	NPC473008
0.6751	Remote Similarity	NPC472539
0.6751	Remote Similarity	NPC472540
0.6751	Remote Similarity	NPC470787
0.675	Remote Similarity	NPC176371
0.675	Remote Similarity	NPC136573
0.6748	Remote Similarity	NPC470481
0.6748	Remote Similarity	NPC470482
0.6747	Remote Similarity	NPC69496
0.6746	Remote Similarity	NPC77777
0.674	Remote Similarity	NPC148468
0.674	Remote Similarity	NPC263709
0.674	Remote Similarity	NPC97380
0.674	Remote Similarity	NPC243673
0.674	Remote Similarity	NPC63210
0.674	Remote Similarity	NPC310403
0.6736	Remote Similarity	NPC181928
0.6717	Remote Similarity	NPC472541
0.6717	Remote Similarity	NPC472542
0.6716	Remote Similarity	NPC471436
0.6716	Remote Similarity	NPC207873
0.6716	Remote Similarity	NPC100573
0.6715	Remote Similarity	NPC321166
0.6703	Remote Similarity	NPC33507
0.6702	Remote Similarity	NPC475607
0.6702	Remote Similarity	NPC203202
0.6702	Remote Similarity	NPC264482
0.6701	Remote Similarity	NPC477998
0.6685	Remote Similarity	NPC52059
0.6685	Remote Similarity	NPC469479
0.6685	Remote Similarity	NPC470069
0.6683	Remote Similarity	NPC102008
0.6683	Remote Similarity	NPC71124
0.6683	Remote Similarity	NPC41216
0.6683	Remote Similarity	NPC100863
0.6667	Remote Similarity	NPC477395
0.6667	Remote Similarity	NPC10732
0.6667	Remote Similarity	NPC472118
0.6667	Remote Similarity	NPC474059
0.6667	Remote Similarity	NPC291173
0.6667	Remote Similarity	NPC474081
0.665	Remote Similarity	NPC90358
0.665	Remote Similarity	NPC107828
0.6649	Remote Similarity	NPC475594
0.6649	Remote Similarity	NPC476428
0.6649	Remote Similarity	NPC182131
0.6649	Remote Similarity	NPC477462
0.6635	Remote Similarity	NPC219397
0.6635	Remote Similarity	NPC222046
0.6635	Remote Similarity	NPC475609
0.6633	Remote Similarity	NPC36607
0.6632	Remote Similarity	NPC6974
0.6629	Remote Similarity	NPC162104

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC129624 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	137
0.1-0.2	435
0.2-0.3	689
0.3-0.4	1283
0.4-0.5	3036
0.5-0.6	3067
0.6-0.7	507
0.7-0.8	7
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
0.7321	Intermediate Similarity	NPD2575	Approved
0.7257	Intermediate Similarity	NPD5715	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD3449	Discontinued
0.7073	Intermediate Similarity	NPD4621	Approved
0.7073	Intermediate Similarity	NPD4619	Approved
0.7006	Intermediate Similarity	NPD3067	Approved
0.7	Intermediate Similarity	NPD8103	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD5204	Approved
0.698	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD6659	Phase 2
0.6975	Remote Similarity	NPD2160	Approved
0.6975	Remote Similarity	NPD2628	Approved
0.6975	Remote Similarity	NPD2625	Approved
0.6975	Remote Similarity	NPD2627	Approved
0.6975	Remote Similarity	NPD2626	Approved
0.6975	Remote Similarity	NPD2159	Approved
0.695	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5823	Approved
0.6911	Remote Similarity	NPD6891	Phase 2
0.691	Remote Similarity	NPD1663	Discontinued
0.6901	Remote Similarity	NPD2578	Phase 3
0.6901	Remote Similarity	NPD4168	Approved
0.689	Remote Similarity	NPD3663	Approved
0.689	Remote Similarity	NPD3664	Approved
0.689	Remote Similarity	NPD3662	Phase 3
0.689	Remote Similarity	NPD3661	Approved
0.6889	Remote Similarity	NPD2996	Approved
0.686	Remote Similarity	NPD2820	Phase 3
0.6851	Remote Similarity	NPD2995	Approved
0.6848	Remote Similarity	NPD5201	Approved
0.6848	Remote Similarity	NPD4620	Approved
0.6848	Remote Similarity	NPD4617	Approved
0.6848	Remote Similarity	NPD5203	Approved
0.6842	Remote Similarity	NPD3069	Approved
0.6839	Remote Similarity	NPD3141	Discontinued
0.6833	Remote Similarity	NPD7599	Phase 2
0.6802	Remote Similarity	NPD2365	Approved
0.6798	Remote Similarity	NPD4120	Approved
0.6798	Remote Similarity	NPD4121	Phase 3
0.6796	Remote Similarity	NPD7600	Phase 2
0.679	Remote Similarity	NPD519	Approved
0.6786	Remote Similarity	NPD6309	Approved
0.6786	Remote Similarity	NPD6311	Approved
0.6786	Remote Similarity	NPD6310	Approved
0.6784	Remote Similarity	NPD3605	Approved
0.6784	Remote Similarity	NPD3068	Approved
0.6763	Remote Similarity	NPD4430	Phase 2
0.676	Remote Similarity	NPD5741	Approved
0.676	Remote Similarity	NPD5742	Approved
0.676	Remote Similarity	NPD5743	Approved
0.6751	Remote Similarity	NPD5582	Discontinued
0.6747	Remote Similarity	NPD2613	Approved
0.6747	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD2791	Discontinued
0.6738	Remote Similarity	NPD5466	Approved
0.672	Remote Similarity	NPD3824	Phase 1
0.6718	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.67	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD5120	Approved
0.6686	Remote Similarity	NPD5119	Approved
0.6686	Remote Similarity	NPD5121	Approved
0.6683	Remote Similarity	NPD7777	Approved
0.6683	Remote Similarity	NPD7778	Approved
0.6683	Remote Similarity	NPD53	Approved
0.6667	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5942	Approved
0.6667	Remote Similarity	NPD5941	Approved
0.6667	Remote Similarity	NPD6238	Discontinued
0.6647	Remote Similarity	NPD2093	Discontinued
0.6636	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD3089	Approved
0.6627	Remote Similarity	NPD3615	Approved
0.6627	Remote Similarity	NPD2566	Approved
0.6627	Remote Similarity	NPD3088	Approved
0.6627	Remote Similarity	NPD2570	Approved
0.6627	Remote Similarity	NPD2571	Approved
0.6627	Remote Similarity	NPD4745	Approved
0.6627	Remote Similarity	NPD4746	Phase 3
0.6627	Remote Similarity	NPD3087	Approved
0.6627	Remote Similarity	NPD3614	Approved
0.6627	Remote Similarity	NPD2573	Approved
0.6627	Remote Similarity	NPD2574	Discontinued
0.6627	Remote Similarity	NPD3090	Approved
0.6627	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD3616	Approved
0.6607	Remote Similarity	NPD4497	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD6320	Approved
0.6605	Remote Similarity	NPD7186	Phase 3
0.6597	Remote Similarity	NPD6878	Phase 2
0.6597	Remote Similarity	NPD6879	Phase 2
0.6597	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD7011	Discontinued
0.6573	Remote Similarity	NPD7528	Approved
0.6564	Remote Similarity	NPD4136	Approved
0.6564	Remote Similarity	NPD4135	Approved
0.6564	Remote Similarity	NPD4106	Approved
0.6559	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.655	Remote Similarity	NPD4685	Phase 3
0.655	Remote Similarity	NPD4684	Phase 3
0.655	Remote Similarity	NPD4686	Approved
0.655	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7105	Phase 1
0.6537	Remote Similarity	NPD7001	Phase 3
0.6536	Remote Similarity	NPD7613	Discontinued
0.6535	Remote Similarity	NPD6805	Discontinued
0.6531	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD4807	Approved
0.6524	Remote Similarity	NPD6457	Approved
0.6524	Remote Similarity	NPD4806	Approved
0.6517	Remote Similarity	NPD8165	Discontinued
0.6512	Remote Similarity	NPD7820	Phase 3
0.6508	Remote Similarity	NPD5997	Discontinued
0.6505	Remote Similarity	NPD5430	Discontinued
0.6498	Remote Similarity	NPD4086	Phase 1
0.6497	Remote Similarity	NPD2564	Approved
0.6497	Remote Similarity	NPD2565	Phase 2
0.6495	Remote Similarity	NPD7805	Phase 3
0.6492	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD5186	Approved
0.6489	Remote Similarity	NPD5183	Approved
0.6485	Remote Similarity	NPD5608	Approved
0.6485	Remote Similarity	NPD5609	Approved
0.648	Remote Similarity	NPD6483	Approved
0.648	Remote Similarity	NPD4951	Discontinued
0.648	Remote Similarity	NPD6484	Approved
0.6477	Remote Similarity	NPD5024	Approved
0.6474	Remote Similarity	NPD2670	Approved
0.6468	Remote Similarity	NPD5003	Discontinued
0.6462	Remote Similarity	NPD6557	Phase 2
0.6452	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD3437	Discontinued
0.6448	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.6448	Remote Similarity	NPD6395	Phase 2
0.6445	Remote Similarity	NPD4897	Phase 2
0.6442	Remote Similarity	NPD4105	Approved
0.6442	Remote Similarity	NPD4102	Approved
0.6441	Remote Similarity	NPD6676	Phase 2
0.644	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.644	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD7205	Discontinued
0.6436	Remote Similarity	NPD4668	Phase 2
0.6433	Remote Similarity	NPD7086	Phase 2
0.6432	Remote Similarity	NPD7569	Approved
0.6432	Remote Similarity	NPD7878	Phase 2
0.6432	Remote Similarity	NPD7570	Approved
0.6425	Remote Similarity	NPD1802	Approved
0.6425	Remote Similarity	NPD1801	Approved
0.6425	Remote Similarity	NPD5899	Approved
0.6425	Remote Similarity	NPD5897	Approved
0.6425	Remote Similarity	NPD5898	Approved
0.6424	Remote Similarity	NPD4218	Approved
0.6424	Remote Similarity	NPD4215	Approved
0.6424	Remote Similarity	NPD2608	Approved
0.6424	Remote Similarity	NPD3131	Approved
0.6424	Remote Similarity	NPD2612	Approved
0.6424	Remote Similarity	NPD2609	Approved
0.6424	Remote Similarity	NPD2611	Approved
0.6424	Remote Similarity	NPD2610	Approved
0.6424	Remote Similarity	NPD4217	Approved
0.6424	Remote Similarity	NPD4216	Approved
0.6424	Remote Similarity	NPD3132	Approved
0.642	Remote Similarity	NPD2638	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6407	Remote Similarity	NPD6792	Phase 3
0.6406	Remote Similarity	NPD6641	Approved
0.6406	Remote Similarity	NPD6642	Approved
0.6404	Remote Similarity	NPD5595	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD5306	Approved
0.6402	Remote Similarity	NPD5305	Approved
0.64	Remote Similarity	NPD5610	Approved
0.6395	Remote Similarity	NPD5184	Approved
0.6395	Remote Similarity	NPD5185	Approved
0.6395	Remote Similarity	NPD5182	Approved
0.6393	Remote Similarity	NPD8417	Discontinued
0.639	Remote Similarity	NPD7071	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD5881	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD5042	Phase 1
0.6382	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD1678	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD2836	Approved
0.6359	Remote Similarity	NPD7962	Phase 2
0.6359	Remote Similarity	NPD3912	Discontinued
0.6359	Remote Similarity	NPD5596	Phase 2
0.6359	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.635	Remote Similarity	NPD5214	Phase 2
0.635	Remote Similarity	NPD6665	Discontinued
0.6348	Remote Similarity	NPD2387	Approved
0.6346	Remote Similarity	NPD7263	Phase 2
0.6345	Remote Similarity	NPD5036	Approved
0.6339	Remote Similarity	NPD4846	Phase 2
0.6337	Remote Similarity	NPD1595	Approved
0.6337	Remote Similarity	NPD1594	Phase 3
0.6335	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD7432	Phase 2
0.6324	Remote Similarity	NPD7735	Clinical (unspecified phase)
0.6322	Remote Similarity	NPD8172	Phase 2
0.6322	Remote Similarity	NPD6817	Clinical (unspecified phase)

Structure

CID129624 OpenBabel06191715482D 29 31 0 0 1 0 0 0 0 0999 V2000 -3.0029 -4.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -4.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7872 -2.7847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 1 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 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -3.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -2.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -2.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 8 1 6 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 6 0 0 0 13 14 1 0 0 0 0 13 23 1 1 0 0 0 14 15 1 0 0 0 0 14 24 1 6 0 0 0 15 16 1 0 0 0 0 15 25 1 1 0 0 0 16 20 1 6 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 26 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	56833961
ChEMBL	CHEMBL1922995
ZINC

Physicochemical Properties

Molecular Weight:	413.17
ALogP:	-3.5544
MLogP:	2.45
XLogP:	-0.288
# Rotatable Bonds:	14
Polar Surface Area:	171.15
# H-Bond Aceptor:	10
# H-Bond Donor:	7
# Rings:	3
# Heavy Atoms:	29

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