NPASS Natural Product

Natural Product: NPC27324

Natural Product ID:	NPC27324
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C36H38N4O6
Standard InCHIKey:	DOFYAVLOCYRMIV-LOAKPLFLSA-N
Standard InCHI:	InChI=1S/C36H38N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)45-7)32(39-25)31-33-30(34(42)36(31,44)35(43)46-8)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,40,44H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,32-31+/t18-,22-,36-/m0/s1
Canonical SMILES:	COC(=O)CC[C@H]1[C@H](C)C2=N/C/1=C/1c3[nH]c(c(c3C(=O)[C@]1(O)C(=O)OC)C)/C=C/1N=C(/C=c/3[nH]/c(=C2)/c(C)c3C=C)C(=C1CC)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
NPO8063	Clerodendrum calamitosum	Species	Lamiaceae	Eukaryota				PMID[11473423]
NPO14864	Clerodendrum cyrtophyllum	Species	Lamiaceae	Eukaryota				PMID[11473423]

Biological Activity

Activity Type	# Activity
ED50	7
Others	3

Activity Type	# Activity
Cell Line	6
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	1.9	ug/ml	23999046
NPT309	Cell Line	1A9	Homo sapiens	ED50	=	0.27	ug/ml	19699639
NPT180	Cell Line	HCT-8	Homo sapiens	ED50	=	0.4	ug/ml	20637529
NPT91	Cell Line	KB	Homo sapiens	ED50	=	0.3	ug/ml	20637529
NPT2	Others	Unspecified		FC	>	57		22686608
NPT83	Cell Line	MCF7	Homo sapiens	ED50	=	0.45	ug/ml	17346076
NPT81	Cell Line	A549	Homo sapiens	ED50	=	0.47	ug/ml	17346076
NPT916	Cell Line	SK-MEL	Homo sapiens	ED50	=	0.84	ug/ml	19496609
NPT2	Others	Unspecified		FC	=	0.8		18955522
NPT2	Others	Unspecified		FC	=	1.1		19534474

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 NPC27324 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	296
0.1-0.2	1607
0.2-0.3	7250
0.3-0.4	13927
0.4-0.5	5356
0.5-0.6	1724
0.6-0.7	711
0.7-0.8	11
0.8-0.85	0
0.85-0.9	3
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC268676
0.9807	High Similarity	NPC475619
0.9163	High Similarity	NPC187255
0.9015	High Similarity	NPC257175
0.8852	High Similarity	NPC85702
0.8708	High Similarity	NPC473493
0.8621	High Similarity	NPC195457
0.743	Intermediate Similarity	NPC67551
0.7415	Intermediate Similarity	NPC287795
0.7325	Intermediate Similarity	NPC249428
0.7225	Intermediate Similarity	NPC12344
0.7034	Intermediate Similarity	NPC476818
0.7031	Intermediate Similarity	NPC82370
0.7026	Intermediate Similarity	NPC312645
0.7022	Intermediate Similarity	NPC134848
0.7018	Intermediate Similarity	NPC469743
0.7013	Intermediate Similarity	NPC474412
0.7004	Intermediate Similarity	NPC244741
0.697	Remote Similarity	NPC89508
0.6957	Remote Similarity	NPC26491
0.692	Remote Similarity	NPC14812
0.6916	Remote Similarity	NPC314648
0.691	Remote Similarity	NPC36405
0.6905	Remote Similarity	NPC46359
0.6895	Remote Similarity	NPC178858
0.6895	Remote Similarity	NPC221873
0.6875	Remote Similarity	NPC33949
0.6872	Remote Similarity	NPC165599
0.6864	Remote Similarity	NPC276657
0.6857	Remote Similarity	NPC326479
0.6849	Remote Similarity	NPC229893
0.6842	Remote Similarity	NPC132539
0.683	Remote Similarity	NPC141454
0.682	Remote Similarity	NPC233727
0.6816	Remote Similarity	NPC15801
0.6813	Remote Similarity	NPC165964
0.6809	Remote Similarity	NPC472285
0.6804	Remote Similarity	NPC160381
0.68	Remote Similarity	NPC131887
0.6783	Remote Similarity	NPC315545
0.6783	Remote Similarity	NPC314297
0.6774	Remote Similarity	NPC470843
0.6774	Remote Similarity	NPC94541
0.6767	Remote Similarity	NPC314834
0.6762	Remote Similarity	NPC70155
0.6754	Remote Similarity	NPC137589
0.6754	Remote Similarity	NPC123019
0.6752	Remote Similarity	NPC31700
0.675	Remote Similarity	NPC141428
0.6739	Remote Similarity	NPC315638
0.6739	Remote Similarity	NPC313345
0.6739	Remote Similarity	NPC18661
0.6739	Remote Similarity	NPC313796
0.6739	Remote Similarity	NPC314855
0.6732	Remote Similarity	NPC131273
0.6732	Remote Similarity	NPC473441
0.6726	Remote Similarity	NPC67288
0.6724	Remote Similarity	NPC284102
0.6709	Remote Similarity	NPC235900
0.6697	Remote Similarity	NPC278434
0.6696	Remote Similarity	NPC472210
0.6696	Remote Similarity	NPC247735
0.6696	Remote Similarity	NPC472295
0.6696	Remote Similarity	NPC269886
0.6696	Remote Similarity	NPC267343
0.6696	Remote Similarity	NPC81802
0.6695	Remote Similarity	NPC2395
0.6681	Remote Similarity	NPC127677
0.6681	Remote Similarity	NPC39679
0.6681	Remote Similarity	NPC227582
0.6681	Remote Similarity	NPC258062
0.668	Remote Similarity	NPC235885
0.6667	Remote Similarity	NPC214428
0.6667	Remote Similarity	NPC96131
0.6667	Remote Similarity	NPC252338
0.6667	Remote Similarity	NPC202812
0.6653	Remote Similarity	NPC471284
0.6652	Remote Similarity	NPC99428
0.6652	Remote Similarity	NPC102008
0.664	Remote Similarity	NPC473187
0.664	Remote Similarity	NPC57453
0.6639	Remote Similarity	NPC264285
0.6639	Remote Similarity	NPC147446
0.6639	Remote Similarity	NPC471634
0.6639	Remote Similarity	NPC473806
0.6638	Remote Similarity	NPC225821
0.6638	Remote Similarity	NPC87856
0.6638	Remote Similarity	NPC151976
0.6638	Remote Similarity	NPC219087
0.6638	Remote Similarity	NPC471944
0.6638	Remote Similarity	NPC46225
0.6637	Remote Similarity	NPC472293
0.6637	Remote Similarity	NPC154339
0.6627	Remote Similarity	NPC471583
0.6627	Remote Similarity	NPC471782
0.6626	Remote Similarity	NPC57690
0.6624	Remote Similarity	NPC3207
0.6624	Remote Similarity	NPC203614
0.6624	Remote Similarity	NPC204491
0.6624	Remote Similarity	NPC207531
0.6624	Remote Similarity	NPC132211
0.6624	Remote Similarity	NPC74969
0.6624	Remote Similarity	NPC303951
0.6623	Remote Similarity	NPC74413
0.6623	Remote Similarity	NPC241024
0.6611	Remote Similarity	NPC74360
0.6609	Remote Similarity	NPC260900
0.6607	Remote Similarity	NPC138370
0.6601	Remote Similarity	NPC107836
0.6598	Remote Similarity	NPC16352
0.6596	Remote Similarity	NPC87413
0.6596	Remote Similarity	NPC23294
0.6595	Remote Similarity	NPC277350
0.6587	Remote Similarity	NPC311451
0.6586	Remote Similarity	NPC278540
0.6583	Remote Similarity	NPC174760
0.6581	Remote Similarity	NPC271862
0.6578	Remote Similarity	NPC472292
0.6578	Remote Similarity	NPC55493
0.6569	Remote Similarity	NPC319556
0.6569	Remote Similarity	NPC187494
0.656	Remote Similarity	NPC253482
0.6559	Remote Similarity	NPC238278
0.6557	Remote Similarity	NPC214106
0.6555	Remote Similarity	NPC469928
0.6555	Remote Similarity	NPC62844
0.6555	Remote Similarity	NPC193361
0.6553	Remote Similarity	NPC234999
0.655	Remote Similarity	NPC472296
0.655	Remote Similarity	NPC472297
0.6548	Remote Similarity	NPC475648
0.6545	Remote Similarity	NPC119006
0.6545	Remote Similarity	NPC290529
0.6545	Remote Similarity	NPC267853
0.654	Remote Similarity	NPC472291
0.654	Remote Similarity	NPC229348
0.6537	Remote Similarity	NPC329982
0.6532	Remote Similarity	NPC35208
0.6532	Remote Similarity	NPC94428
0.6532	Remote Similarity	NPC263937
0.653	Remote Similarity	NPC195788
0.653	Remote Similarity	NPC237901
0.6525	Remote Similarity	NPC40919
0.6525	Remote Similarity	NPC470189
0.6523	Remote Similarity	NPC181081
0.652	Remote Similarity	NPC276517
0.6518	Remote Similarity	NPC244897
0.6518	Remote Similarity	NPC132329
0.6518	Remote Similarity	NPC207686
0.6516	Remote Similarity	NPC79107
0.6516	Remote Similarity	NPC475424
0.6516	Remote Similarity	NPC117027
0.6515	Remote Similarity	NPC61813
0.6514	Remote Similarity	NPC84347
0.6509	Remote Similarity	NPC98715
0.6502	Remote Similarity	NPC315555
0.6498	Remote Similarity	NPC476467
0.6498	Remote Similarity	NPC110182
0.6498	Remote Similarity	NPC475778
0.6498	Remote Similarity	NPC191310
0.6496	Remote Similarity	NPC321428
0.6492	Remote Similarity	NPC323752
0.6492	Remote Similarity	NPC323198
0.649	Remote Similarity	NPC478078
0.6489	Remote Similarity	NPC83111
0.6489	Remote Similarity	NPC206967
0.6486	Remote Similarity	NPC478083
0.6485	Remote Similarity	NPC330009
0.6478	Remote Similarity	NPC282033
0.6471	Remote Similarity	NPC267965
0.6468	Remote Similarity	NPC86834
0.6468	Remote Similarity	NPC210828
0.6468	Remote Similarity	NPC470190
0.6466	Remote Similarity	NPC474116
0.6466	Remote Similarity	NPC162730
0.6466	Remote Similarity	NPC193761
0.6466	Remote Similarity	NPC476073
0.6466	Remote Similarity	NPC316411
0.6458	Remote Similarity	NPC169402
0.6456	Remote Similarity	NPC9894
0.6455	Remote Similarity	NPC55772
0.6454	Remote Similarity	NPC473565
0.6453	Remote Similarity	NPC300156
0.6452	Remote Similarity	NPC63031
0.6449	Remote Similarity	NPC267926
0.6446	Remote Similarity	NPC150239
0.6445	Remote Similarity	NPC63971
0.6445	Remote Similarity	NPC91868
0.6444	Remote Similarity	NPC473666
0.6444	Remote Similarity	NPC477979
0.6444	Remote Similarity	NPC118228
0.6444	Remote Similarity	NPC473650
0.6444	Remote Similarity	NPC160527
0.6444	Remote Similarity	NPC209917
0.6444	Remote Similarity	NPC175474
0.6441	Remote Similarity	NPC472752
0.644	Remote Similarity	NPC35042
0.6438	Remote Similarity	NPC317572
0.6435	Remote Similarity	NPC52557
0.6435	Remote Similarity	NPC306376

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC27324 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	224
0.1-0.2	640
0.2-0.3	966
0.3-0.4	2540
0.4-0.5	3137
0.5-0.6	1429
0.6-0.7	210
0.7-0.8	9
0.8-0.85	4
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8927	High Similarity	NPD7941	Phase 3
0.8852	High Similarity	NPD8160	Phase 2
0.8443	Intermediate Similarity	NPD8097	Phase 3
0.8443	Intermediate Similarity	NPD8096	Phase 3
0.8113	Intermediate Similarity	NPD8098	Approved
0.8	Intermediate Similarity	NPD7946	Pre-registration
0.7944	Intermediate Similarity	NPD8282	Approved
0.7944	Intermediate Similarity	NPD56	Approved
0.7944	Intermediate Similarity	NPD8283	Approved
0.7671	Intermediate Similarity	NPD8399	Phase 1
0.7671	Intermediate Similarity	NPD8423	Phase 2
0.761	Intermediate Similarity	NPD7865	Approved
0.715	Intermediate Similarity	NPD2844	Phase 3
0.7109	Intermediate Similarity	NPD7869	Discontinued
0.7069	Intermediate Similarity	NPD7878	Phase 2
0.6986	Remote Similarity	NPD7866	Approved
0.692	Remote Similarity	NPD8395	Approved
0.692	Remote Similarity	NPD8396	Approved
0.6906	Remote Similarity	NPD5003	Discontinued
0.687	Remote Similarity	NPD4506	Discontinued
0.6857	Remote Similarity	NPD7864	Approved
0.6781	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD7863	Approved
0.6739	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD4373	Phase 2
0.6682	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD2509	Approved
0.6681	Remote Similarity	NPD2510	Approved
0.6652	Remote Similarity	NPD7777	Approved
0.6652	Remote Similarity	NPD7778	Approved
0.6652	Remote Similarity	NPD53	Approved
0.6637	Remote Similarity	NPD2564	Approved
0.6637	Remote Similarity	NPD2565	Phase 2
0.6626	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD5901	Discontinued
0.6622	Remote Similarity	NPD4948	Discontinued
0.6611	Remote Similarity	NPD6770	Approved
0.6596	Remote Similarity	NPD7470	Discontinued
0.6595	Remote Similarity	NPD7001	Phase 3
0.6571	Remote Similarity	NPD4952	Phase 3
0.6552	Remote Similarity	NPD3947	Discontinued
0.655	Remote Similarity	NPD6999	Discontinued
0.655	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD7688	Phase 1
0.653	Remote Similarity	NPD8429	Approved
0.653	Remote Similarity	NPD8428	Approved
0.653	Remote Similarity	NPD8467	Approved
0.653	Remote Similarity	NPD8465	Approved
0.653	Remote Similarity	NPD8466	Approved
0.653	Remote Similarity	NPD8427	Approved
0.6529	Remote Similarity	NPD6995	Phase 1
0.6507	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.65	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD5426	Phase 3
0.6481	Remote Similarity	NPD1573	Approved
0.6481	Remote Similarity	NPD1575	Approved
0.6478	Remote Similarity	NPD6962	Phase 2
0.6468	Remote Similarity	NPD7665	Phase 2
0.6468	Remote Similarity	NPD7666	Phase 3
0.6461	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6459	Remote Similarity	NPD7882	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD8459	Approved
0.6434	Remote Similarity	NPD8425	Approved
0.6434	Remote Similarity	NPD8426	Approved
0.6434	Remote Similarity	NPD8460	Approved
0.6429	Remote Similarity	NPD4852	Phase 2
0.6417	Remote Similarity	NPD3393	Approved
0.6417	Remote Similarity	NPD6733	Discontinued
0.6417	Remote Similarity	NPD3389	Approved
0.6417	Remote Similarity	NPD3394	Approved
0.6416	Remote Similarity	NPD4499	Approved
0.641	Remote Similarity	NPD2721	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD3794	Approved
0.6402	Remote Similarity	NPD3795	Approved
0.6396	Remote Similarity	NPD3178	Discontinued
0.6387	Remote Similarity	NPD7070	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD2715	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD2920	Discontinued
0.6357	Remote Similarity	NPD7769	Phase 3
0.634	Remote Similarity	NPD6987	Phase 1
0.634	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD2091	Phase 2
0.6339	Remote Similarity	NPD2096	Phase 2
0.6335	Remote Similarity	NPD6641	Approved
0.6335	Remote Similarity	NPD6642	Approved
0.6314	Remote Similarity	NPD8403	Phase 1
0.6309	Remote Similarity	NPD4601	Approved
0.6309	Remote Similarity	NPD4600	Approved
0.6306	Remote Similarity	NPD8364	Approved
0.6306	Remote Similarity	NPD8363	Approved
0.6298	Remote Similarity	NPD6176	Phase 1
0.6296	Remote Similarity	NPD5140	Approved
0.6296	Remote Similarity	NPD5138	Approved
0.6295	Remote Similarity	NPD2095	Phase 2
0.6295	Remote Similarity	NPD5596	Phase 2
0.6295	Remote Similarity	NPD2094	Phase 2
0.6295	Remote Similarity	NPD2092	Phase 2
0.629	Remote Similarity	NPD6164	Phase 2
0.629	Remote Similarity	NPD6165	Phase 2
0.6278	Remote Similarity	NPD1643	Phase 3
0.6266	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD6248	Phase 2
0.6266	Remote Similarity	NPD3800	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD6249	Phase 2
0.6259	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6255	Remote Similarity	NPD6263	Clinical (unspecified phase)
0.625	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.6244	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.624	Remote Similarity	NPD7707	Approved
0.6239	Remote Similarity	NPD4501	Approved
0.6239	Remote Similarity	NPD4500	Approved
0.6233	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.623	Remote Similarity	NPD5632	Approved
0.6228	Remote Similarity	NPD1534	Approved
0.6225	Remote Similarity	NPD4328	Approved
0.6221	Remote Similarity	NPD1631	Approved
0.6216	Remote Similarity	NPD8358	Approved
0.621	Remote Similarity	NPD3925	Approved
0.6208	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6202	Remote Similarity	NPD7921	Approved
0.619	Remote Similarity	NPD3746	Discontinued
0.6187	Remote Similarity	NPD7770	Phase 3
0.6184	Remote Similarity	NPD8489	Phase 1
0.6179	Remote Similarity	NPD3280	Approved
0.6176	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6175	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6173	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6173	Remote Similarity	NPD4897	Phase 2
0.6173	Remote Similarity	NPD3757	Clinical (unspecified phase)
0.617	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.617	Remote Similarity	NPD484	Approved
0.6165	Remote Similarity	NPD6531	Approved
0.6165	Remote Similarity	NPD6530	Approved
0.6165	Remote Similarity	NPD7708	Approved
0.6164	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.616	Remote Similarity	NPD5487	Phase 1
0.6157	Remote Similarity	NPD7605	Discovery
0.6154	Remote Similarity	NPD1592	Phase 3
0.615	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6141	Remote Similarity	NPD648	Clinical (unspecified phase)
0.6141	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD3258	Approved
0.6134	Remote Similarity	NPD7803	Approved
0.6126	Remote Similarity	NPD5151	Clinical (unspecified phase)
0.6125	Remote Similarity	NPD7232	Discontinued
0.6125	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6125	Remote Similarity	NPD6487	Approved
0.6125	Remote Similarity	NPD6486	Approved
0.612	Remote Similarity	NPD7711	Discontinued
0.6118	Remote Similarity	NPD8073	Approved
0.6116	Remote Similarity	NPD5416	Discontinued
0.6116	Remote Similarity	NPD5475	Discontinued
0.6116	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6109	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6109	Remote Similarity	NPD3507	Phase 2
0.6107	Remote Similarity	NPD5293	Phase 2
0.6107	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6104	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6104	Remote Similarity	NPD2336	Approved
0.6099	Remote Similarity	NPD482	Approved
0.6096	Remote Similarity	NPD4845	Discontinued
0.6094	Remote Similarity	NPD4602	Approved
0.6092	Remote Similarity	NPD8072	Approved
0.6089	Remote Similarity	NPD3417	Phase 1
0.6089	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6089	Remote Similarity	NPD8304	Clinical (unspecified phase)
0.6083	Remote Similarity	NPD1630	Approved
0.6083	Remote Similarity	NPD8322	Phase 2
0.6078	Remote Similarity	NPD6665	Discontinued
0.6078	Remote Similarity	NPD6142	Phase 3
0.6078	Remote Similarity	NPD4950	Approved
0.6065	Remote Similarity	NPD276	Clinical (unspecified phase)
0.6065	Remote Similarity	NPD7181	Phase 3
0.6063	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6063	Remote Similarity	NPD3960	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD6376	Discontinued
0.6057	Remote Similarity	NPD8326	Phase 3
0.6057	Remote Similarity	NPD8325	Phase 3
0.6057	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6055	Remote Similarity	NPD3006	Discontinued
0.6054	Remote Similarity	NPD5807	Phase 2
0.605	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD6242	Discontinued
0.6048	Remote Similarity	NPD1996	Discontinued
0.6047	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD4561	Discontinued
0.6046	Remote Similarity	NPD3986	Discontinued
0.6045	Remote Similarity	NPD5430	Discontinued
0.6043	Remote Similarity	NPD6206	Phase 1
0.6039	Remote Similarity	NPD7950	Approved
0.6039	Remote Similarity	NPD7951	Approved
0.6039	Remote Similarity	NPD7953	Approved
0.6039	Remote Similarity	NPD7952	Approved
0.6039	Remote Similarity	NPD7791	Approved
0.6039	Remote Similarity	NPD7790	Approved

Structure

NPC27324 OpenBabel07101718192D 46 51 0 0 1 0 0 0 0 0999 V2000 1.6949 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 -0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 2.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -0.8216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2658 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -0.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0074 -1.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 -0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -0.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7401 -2.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -0.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -0.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 0.7662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 0.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -2.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 0.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -0.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 19 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 13 23 2 0 0 0 0 13 25 1 0 0 0 0 14 24 1 0 0 0 0 14 27 2 0 0 0 0 15 26 1 0 0 0 0 15 28 2 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 5 1 6 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 11 1 1 0 0 0 22 32 1 0 0 0 0 23 37 1 0 0 0 0 24 38 2 0 0 0 0 25 39 2 0 0 0 0 26 40 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 41 2 0 0 0 0 29 45 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 36 1 0 0 0 0 34 42 2 0 0 0 0 35 36 1 0 0 0 0 35 43 2 0 0 0 0 35 46 1 0 0 0 0 36 44 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL500593
ZINC

Physicochemical Properties

Molecular Weight:	622.28
ALogP:	1.3073
MLogP:	4.32
XLogP:	4.411
# Rotatable Bonds:	16
Polar Surface Area:	147.26
# H-Bond Aceptor:	10
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	46

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