NPASS Natural Product

Natural Product: NPC119006

Natural Product ID:	NPC119006
Common Name:	Marinopyrrole A
IUPAC Name:	[4,5-dichloro-1-[4,5-dichloro-2-(2-hydroxybenzoyl)-1H-pyrrol-3-yl]pyrrol-2-yl]-(2-hydroxyphenyl)methanone
Synonyms:
Molecular Formula:	C22H12Cl4N2O4
Standard InCHIKey:	QYPJBTMRYKRTFG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H
Canonical SMILES:	Clc1[nH]c(c(c1Cl)n1c(cc(c1Cl)Cl)C(=O)c1ccccc1O)C(=O)c1ccccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	PMID[18205372]
NPO31749	Streptomyces cnq-418	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO10330.24	Streptomyces coelicolor m512	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Individual Protein	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	16400	nM	25437618
NPT2	Others	Unspecified		IC50	=	8900	nM	25437618
NPT4362	Individual Protein	Induced myeloid leukemia cell differentiation protein Mcl-1 homolog	Mus musculus	IC50	=	10000	nM	10.1039/C5MD00582E

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 NPC119006 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	436
0.1-0.2	3378
0.2-0.3	9459
0.3-0.4	7781
0.4-0.5	7309
0.5-0.6	1864
0.6-0.7	622
0.7-0.8	39
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9808	High Similarity	NPC35042
0.7629	Intermediate Similarity	NPC207686
0.7556	Intermediate Similarity	NPC322064
0.7522	Intermediate Similarity	NPC27041
0.7424	Intermediate Similarity	NPC276657
0.7366	Intermediate Similarity	NPC91868
0.7366	Intermediate Similarity	NPC63971
0.7355	Intermediate Similarity	NPC178858
0.7253	Intermediate Similarity	NPC229893
0.7246	Intermediate Similarity	NPC472844
0.7244	Intermediate Similarity	NPC210828
0.7244	Intermediate Similarity	NPC86834
0.7238	Intermediate Similarity	NPC473187
0.7225	Intermediate Similarity	NPC23294
0.72	Intermediate Similarity	NPC270918
0.7188	Intermediate Similarity	NPC472259
0.7185	Intermediate Similarity	NPC132329
0.7182	Intermediate Similarity	NPC141454
0.7181	Intermediate Similarity	NPC303951
0.7168	Intermediate Similarity	NPC41382
0.716	Intermediate Similarity	NPC63109
0.7131	Intermediate Similarity	NPC74619
0.7124	Intermediate Similarity	NPC244741
0.7113	Intermediate Similarity	NPC200553
0.7113	Intermediate Similarity	NPC279189
0.7074	Intermediate Similarity	NPC9894
0.7067	Intermediate Similarity	NPC134848
0.7067	Intermediate Similarity	NPC165599
0.7066	Intermediate Similarity	NPC235685
0.7061	Intermediate Similarity	NPC61038
0.7056	Intermediate Similarity	NPC165964
0.7051	Intermediate Similarity	NPC14686
0.7051	Intermediate Similarity	NPC323969
0.7043	Intermediate Similarity	NPC110182
0.7037	Intermediate Similarity	NPC101350
0.7035	Intermediate Similarity	NPC132539
0.7026	Intermediate Similarity	NPC3207
0.7025	Intermediate Similarity	NPC162002
0.7009	Intermediate Similarity	NPC269270
0.7004	Intermediate Similarity	NPC175602
0.6992	Remote Similarity	NPC220851
0.6983	Remote Similarity	NPC97902
0.6983	Remote Similarity	NPC174489
0.6979	Remote Similarity	NPC150239
0.6978	Remote Similarity	NPC471944
0.6966	Remote Similarity	NPC247803
0.6966	Remote Similarity	NPC264285
0.694	Remote Similarity	NPC207866
0.694	Remote Similarity	NPC89508
0.694	Remote Similarity	NPC31700
0.6934	Remote Similarity	NPC252572
0.6926	Remote Similarity	NPC26641
0.6926	Remote Similarity	NPC15801
0.6923	Remote Similarity	NPC312645
0.6917	Remote Similarity	NPC194740
0.6907	Remote Similarity	NPC174760
0.6895	Remote Similarity	NPC160898
0.6891	Remote Similarity	NPC122436
0.6872	Remote Similarity	NPC323198
0.687	Remote Similarity	NPC39679
0.687	Remote Similarity	NPC37152
0.6864	Remote Similarity	NPC221873
0.6864	Remote Similarity	NPC48317
0.6861	Remote Similarity	NPC276517
0.6854	Remote Similarity	NPC474409
0.6853	Remote Similarity	NPC82370
0.6853	Remote Similarity	NPC294375
0.6851	Remote Similarity	NPC472285
0.6849	Remote Similarity	NPC16352
0.6844	Remote Similarity	NPC316411
0.6844	Remote Similarity	NPC472284
0.6844	Remote Similarity	NPC474916
0.6842	Remote Similarity	NPC476098
0.6826	Remote Similarity	NPC283117
0.6826	Remote Similarity	NPC321428
0.6824	Remote Similarity	NPC219087
0.6824	Remote Similarity	NPC258048
0.6824	Remote Similarity	NPC12344
0.6818	Remote Similarity	NPC206186
0.6816	Remote Similarity	NPC473821
0.6816	Remote Similarity	NPC477549
0.6806	Remote Similarity	NPC77101
0.6804	Remote Similarity	NPC241025
0.68	Remote Similarity	NPC74153
0.6795	Remote Similarity	NPC140888
0.6795	Remote Similarity	NPC250448
0.6791	Remote Similarity	NPC151635
0.679	Remote Similarity	NPC315062
0.6781	Remote Similarity	NPC220337
0.678	Remote Similarity	NPC169402
0.6776	Remote Similarity	NPC182222
0.6767	Remote Similarity	NPC325297
0.6762	Remote Similarity	NPC244897
0.6752	Remote Similarity	NPC310211
0.6752	Remote Similarity	NPC308137
0.6739	Remote Similarity	NPC475070
0.6739	Remote Similarity	NPC314648
0.6736	Remote Similarity	NPC192712
0.6726	Remote Similarity	NPC473814
0.6726	Remote Similarity	NPC78767
0.6725	Remote Similarity	NPC57398
0.6724	Remote Similarity	NPC171787
0.6721	Remote Similarity	NPC267853
0.6711	Remote Similarity	NPC202812
0.6711	Remote Similarity	NPC93390
0.6709	Remote Similarity	NPC87413
0.6706	Remote Similarity	NPC218388
0.6696	Remote Similarity	NPC200836
0.6696	Remote Similarity	NPC306376
0.6696	Remote Similarity	NPC223427
0.6696	Remote Similarity	NPC131887
0.6695	Remote Similarity	NPC118228
0.6695	Remote Similarity	NPC116238
0.6695	Remote Similarity	NPC237740
0.6693	Remote Similarity	NPC473800
0.6693	Remote Similarity	NPC473188
0.6682	Remote Similarity	NPC324091
0.6682	Remote Similarity	NPC471943
0.6681	Remote Similarity	NPC183777
0.6681	Remote Similarity	NPC294620
0.6681	Remote Similarity	NPC46561
0.6667	Remote Similarity	NPC469928
0.6667	Remote Similarity	NPC187255
0.6667	Remote Similarity	NPC326422
0.6667	Remote Similarity	NPC85702
0.6667	Remote Similarity	NPC157931
0.6667	Remote Similarity	NPC309845
0.6654	Remote Similarity	NPC53534
0.6654	Remote Similarity	NPC1203
0.6653	Remote Similarity	NPC104712
0.6653	Remote Similarity	NPC240384
0.6653	Remote Similarity	NPC260434
0.6653	Remote Similarity	NPC6786
0.6651	Remote Similarity	NPC256268
0.6641	Remote Similarity	NPC89549
0.6639	Remote Similarity	NPC293151
0.6638	Remote Similarity	NPC314855
0.6638	Remote Similarity	NPC313345
0.6638	Remote Similarity	NPC472287
0.6638	Remote Similarity	NPC315638
0.6638	Remote Similarity	NPC300156
0.6638	Remote Similarity	NPC472286
0.6638	Remote Similarity	NPC313796
0.6638	Remote Similarity	NPC45190
0.6636	Remote Similarity	NPC243058
0.6628	Remote Similarity	NPC152620
0.6627	Remote Similarity	NPC67401
0.6627	Remote Similarity	NPC41679
0.6622	Remote Similarity	NPC324149
0.6622	Remote Similarity	NPC150308
0.6614	Remote Similarity	NPC171393
0.6614	Remote Similarity	NPC295452
0.6612	Remote Similarity	NPC326363
0.6609	Remote Similarity	NPC315545
0.6609	Remote Similarity	NPC53344
0.6609	Remote Similarity	NPC314297
0.6606	Remote Similarity	NPC219848
0.6606	Remote Similarity	NPC203635
0.6598	Remote Similarity	NPC478078
0.6598	Remote Similarity	NPC198503
0.6597	Remote Similarity	NPC330009
0.6594	Remote Similarity	NPC18487
0.659	Remote Similarity	NPC303225
0.6589	Remote Similarity	NPC478083
0.658	Remote Similarity	NPC211813
0.6577	Remote Similarity	NPC94943
0.6577	Remote Similarity	NPC295158
0.6575	Remote Similarity	NPC88363
0.6573	Remote Similarity	NPC39370
0.6573	Remote Similarity	NPC325976
0.6571	Remote Similarity	NPC471762
0.6569	Remote Similarity	NPC476041
0.6569	Remote Similarity	NPC304926
0.6565	Remote Similarity	NPC213308
0.6565	Remote Similarity	NPC45459
0.6565	Remote Similarity	NPC315491
0.6562	Remote Similarity	NPC246700
0.6562	Remote Similarity	NPC128751
0.6561	Remote Similarity	NPC78609
0.6561	Remote Similarity	NPC212535
0.6559	Remote Similarity	NPC473186
0.6552	Remote Similarity	NPC317701
0.6552	Remote Similarity	NPC215837
0.655	Remote Similarity	NPC195457
0.6548	Remote Similarity	NPC473312
0.6547	Remote Similarity	NPC90415
0.6545	Remote Similarity	NPC27324
0.6545	Remote Similarity	NPC268676
0.6543	Remote Similarity	NPC51388
0.6542	Remote Similarity	NPC184408
0.6542	Remote Similarity	NPC303658
0.654	Remote Similarity	NPC473493
0.6538	Remote Similarity	NPC257175
0.6538	Remote Similarity	NPC249583
0.6538	Remote Similarity	NPC4687
0.6535	Remote Similarity	NPC102592
0.6535	Remote Similarity	NPC79356
0.6533	Remote Similarity	NPC469497
0.6533	Remote Similarity	NPC106833
0.6532	Remote Similarity	NPC284888

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC119006 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	279
0.1-0.2	768
0.2-0.3	989
0.3-0.4	1742
0.4-0.5	3002
0.5-0.6	2037
0.6-0.7	336
0.7-0.8	8
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
0.7232	Intermediate Similarity	NPD2715	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD2721	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD4845	Discontinued
0.7087	Intermediate Similarity	NPD3243	Approved
0.7035	Intermediate Similarity	NPD6138	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD648	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD3259	Approved
0.7009	Intermediate Similarity	NPD3258	Approved
0.6983	Remote Similarity	NPD3757	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD3746	Discontinued
0.691	Remote Similarity	NPD3257	Approved
0.6889	Remote Similarity	NPD8395	Approved
0.6889	Remote Similarity	NPD8396	Approved
0.6888	Remote Similarity	NPD5479	Discontinued
0.6867	Remote Similarity	NPD5807	Phase 2
0.686	Remote Similarity	NPD5450	Discontinued
0.6831	Remote Similarity	NPD5151	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD1587	Approved
0.676	Remote Similarity	NPD3959	Phase 2
0.676	Remote Similarity	NPD3962	Phase 2
0.6752	Remote Similarity	NPD8097	Phase 3
0.6752	Remote Similarity	NPD8096	Phase 3
0.6737	Remote Similarity	NPD6803	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD4328	Approved
0.6735	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6376	Discontinued
0.6721	Remote Similarity	NPD1867	Approved
0.6719	Remote Similarity	NPD3986	Discontinued
0.6708	Remote Similarity	NPD7221	Approved
0.6708	Remote Similarity	NPD7219	Approved
0.6667	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4948	Discontinued
0.6667	Remote Similarity	NPD1586	Approved
0.6642	Remote Similarity	NPD1224	Phase 2
0.6642	Remote Similarity	NPD1225	Phase 2
0.6641	Remote Similarity	NPD8463	Approved
0.6638	Remote Similarity	NPD3779	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD5879	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD1534	Approved
0.6624	Remote Similarity	NPD7941	Phase 3
0.6614	Remote Similarity	NPD1936	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD1573	Approved
0.6605	Remote Similarity	NPD1575	Approved
0.66	Remote Similarity	NPD4561	Discontinued
0.66	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD4373	Phase 2
0.6597	Remote Similarity	NPD8160	Phase 2
0.6588	Remote Similarity	NPD5482	Discontinued
0.6585	Remote Similarity	NPD1467	Approved
0.6585	Remote Similarity	NPD1466	Phase 3
0.6581	Remote Similarity	NPD2916	Discontinued
0.6577	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD3932	Clinical (unspecified phase)
0.6565	Remote Similarity	NPD484	Approved
0.6561	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD4952	Phase 3
0.6542	Remote Similarity	NPD7878	Phase 2
0.6524	Remote Similarity	NPD8098	Approved
0.6524	Remote Similarity	NPD5901	Discontinued
0.6523	Remote Similarity	NPD6745	Discontinued
0.6514	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD6531	Approved
0.6513	Remote Similarity	NPD6530	Approved
0.6509	Remote Similarity	NPD3931	Approved
0.6509	Remote Similarity	NPD3928	Approved
0.6506	Remote Similarity	NPD2951	Discontinued
0.6504	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD1600	Suspended
0.6482	Remote Similarity	NPD4322	Discontinued
0.6478	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD5632	Approved
0.6471	Remote Similarity	NPD5866	Approved
0.6468	Remote Similarity	NPD3930	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD4848	Phase 1
0.6454	Remote Similarity	NPD4368	Phase 2
0.6453	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD8238	Clinical (unspecified phase)
0.645	Remote Similarity	NPD7923	Phase 2
0.645	Remote Similarity	NPD1499	Phase 3
0.6446	Remote Similarity	NPD4312	Approved
0.6443	Remote Similarity	NPD6790	Phase 1
0.6441	Remote Similarity	NPD3853	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD6456	Discontinued
0.6434	Remote Similarity	NPD6209	Approved
0.6432	Remote Similarity	NPD6710	Phase 3
0.6429	Remote Similarity	NPD5416	Discontinued
0.6426	Remote Similarity	NPD8349	Phase 1
0.6425	Remote Similarity	NPD1503	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD7603	Discontinued
0.642	Remote Similarity	NPD6242	Discontinued
0.642	Remote Similarity	NPD3280	Approved
0.642	Remote Similarity	NPD8102	Discontinued
0.6419	Remote Similarity	NPD1631	Approved
0.6407	Remote Similarity	NPD7946	Pre-registration
0.6407	Remote Similarity	NPD2727	Phase 2
0.6407	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD5488	Discontinued
0.6406	Remote Similarity	NPD2844	Phase 3
0.6397	Remote Similarity	NPD7994	Phase 2
0.6396	Remote Similarity	NPD5445	Approved
0.6395	Remote Similarity	NPD5552	Discontinued
0.6393	Remote Similarity	NPD4524	Discontinued
0.6389	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD6962	Phase 2
0.6383	Remote Similarity	NPD3947	Discontinued
0.6381	Remote Similarity	NPD7996	Phase 2
0.6379	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD6999	Discontinued
0.6379	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD5575	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD7666	Phase 3
0.6371	Remote Similarity	NPD7665	Phase 2
0.6368	Remote Similarity	NPD4011	Clinical (unspecified phase)
0.6367	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6367	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6367	Remote Similarity	NPD6736	Discontinued
0.6364	Remote Similarity	NPD8046	Discontinued
0.6364	Remote Similarity	NPD7948	Phase 1
0.636	Remote Similarity	NPD6263	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD7689	Approved
0.6356	Remote Similarity	NPD2762	Phase 2
0.6356	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD1554	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD7181	Phase 3
0.6335	Remote Similarity	NPD5471	Phase 3
0.6333	Remote Similarity	NPD4852	Phase 2
0.6332	Remote Similarity	NPD7787	Discontinued
0.6331	Remote Similarity	NPD6164	Phase 2
0.6331	Remote Similarity	NPD6165	Phase 2
0.6325	Remote Similarity	NPD5017	Discontinued
0.6321	Remote Similarity	NPD5812	Discontinued
0.632	Remote Similarity	NPD6449	Clinical (unspecified phase)
0.6314	Remote Similarity	NPD8282	Approved
0.6314	Remote Similarity	NPD56	Approved
0.6314	Remote Similarity	NPD8283	Approved
0.6314	Remote Similarity	NPD5426	Phase 3
0.6306	Remote Similarity	NPD7865	Approved
0.6305	Remote Similarity	NPD1571	Phase 2
0.6303	Remote Similarity	NPD2509	Approved
0.6303	Remote Similarity	NPD2510	Approved
0.63	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD2779	Approved
0.6295	Remote Similarity	NPD3960	Clinical (unspecified phase)
0.6295	Remote Similarity	NPD3178	Discontinued
0.6295	Remote Similarity	NPD1572	Phase 2
0.6295	Remote Similarity	NPD4885	Approved
0.6293	Remote Similarity	NPD5003	Discontinued
0.6293	Remote Similarity	NPD4558	Phase 2
0.6287	Remote Similarity	NPD7001	Phase 3
0.6286	Remote Similarity	NPD3308	Approved
0.6286	Remote Similarity	NPD5850	Phase 3
0.6285	Remote Similarity	NPD7853	Phase 2
0.6283	Remote Similarity	NPD3242	Phase 1
0.6282	Remote Similarity	NPD2305	Discontinued
0.6281	Remote Similarity	NPD5293	Phase 2
0.6279	Remote Similarity	NPD1630	Approved
0.6277	Remote Similarity	NPD3791	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD6173	Approved
0.6273	Remote Similarity	NPD5499	Approved
0.627	Remote Similarity	NPD4429	Discontinued
0.6266	Remote Similarity	NPD6954	Phase 2
0.6265	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD3004	Clinical (unspecified phase)
0.626	Remote Similarity	NPD2783	Phase 2
0.6255	Remote Similarity	NPD6733	Discontinued
0.6255	Remote Similarity	NPD2412	Clinical (unspecified phase)
0.6255	Remote Similarity	NPD8358	Approved
0.6254	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD3307	Approved
0.6245	Remote Similarity	NPD6987	Phase 1
0.6239	Remote Similarity	NPD3814	Phase 1
0.6235	Remote Similarity	NPD3271	Approved
0.6235	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6234	Remote Similarity	NPD1997	Phase 2
0.6231	Remote Similarity	NPD7658	Phase 2
0.623	Remote Similarity	NPD6218	Discontinued
0.6224	Remote Similarity	NPD1468	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD972	Clinical (unspecified phase)
0.6213	Remote Similarity	NPD5497	Clinical (unspecified phase)
0.621	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6208	Remote Similarity	NPD7704	Clinical (unspecified phase)
0.6205	Remote Similarity	NPD3239	Clinical (unspecified phase)
0.6199	Remote Similarity	NPD5472	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD2794	Discontinued
0.6197	Remote Similarity	NPD53	Approved
0.6197	Remote Similarity	NPD7777	Approved
0.6197	Remote Similarity	NPD7778	Approved
0.6194	Remote Similarity	NPD3270	Approved
0.6194	Remote Similarity	NPD4414	Discontinued
0.6192	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.619	Remote Similarity	NPD5937	Approved
0.619	Remote Similarity	NPD6709	Phase 3
0.6189	Remote Similarity	NPD7772	Phase 3
0.6188	Remote Similarity	NPD4385	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD7924	Phase 2
0.6185	Remote Similarity	NPD7925	Phase 2

Structure

CID119006 OpenBabel06191715472D 32 35 0 0 0 0 0 0 0 0999 V2000 -4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 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 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 2.5227 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -1.6168 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -3.5009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -2.3794 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 -1.7796 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -2.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 31 2 0 0 0 0 20 32 2 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24797083
ChEMBL	CHEMBL3393621
ZINC

Physicochemical Properties

Molecular Weight:	507.96
ALogP:	0.7006
MLogP:	2.78
XLogP:	5.933
# Rotatable Bonds:	11
Polar Surface Area:	94.8
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	32

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