NPASS Natural Product

Natural Product: NPC473354

Natural Product ID:	NPC473354
Common Name:	Oscillapeptin C
IUPAC Name:	(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-15-[(4-hydroxycyclohexa-2,5-dien-1-yl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-4-(4-hydroxyphenyl)butanamide
Synonyms:	Oscillapeptin C
Molecular Formula:	C55H77N7O14
Standard InCHIKey:	ZNQKCKIVRFFKBS-LSRQCXLCSA-N
Standard InCHI:	InChI=1S/C55H77N7O14/c1-9-31(3)45-55(73)76-33(5)46(60-48(66)39(56-51(69)43(30-63)74-7)25-20-34-16-21-37(64)22-17-34)52(70)58-41(28-36-18-23-38(65)24-19-36)49(67)57-40-26-27-44(75-8)62(53(40)71)47(32(4)10-2)54(72)61(6)42(50(68)59-45)29-35-14-12-11-13-15-35/h11-19,21-24,31-33,36,38-47,63-65H,9-10,20,25-30H2,1-8H3,(H,56,69)(H,57,67)(H,58,70)(H,59,68)(H,60,66)/t31-,32+,33-,36?,38?,39-,40+,41+,42+,43-,44-,45+,46+,47+/m1/s1
Canonical SMILES:	CC[C@H]([C@@H]1N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](CC)C)N2[C@H](OC)CC[C@@H](C2=O)N=C([C@@H](N=C([C@H]([C@H](OC1=O)C)N=C([C@H](N=C([C@H](OC)CO)O)CCc1ccc(cc1)O)O)O)CC1C=CC(C=C1)O)O)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
NPO32547.2	oscillatoria agardhii	Under-species	NA	NA				DOI[10.1016/S0040-4020(99)00341-5]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2820	nM	9784179

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 NPC473354 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	137
0.1-0.2	783
0.2-0.3	2158
0.3-0.4	8423
0.4-0.5	6281
0.5-0.6	11497
0.6-0.7	1333
0.7-0.8	203
0.8-0.85	33
0.85-0.9	16
0.9-0.95	22
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9689	High Similarity	NPC476321
0.956	High Similarity	NPC273755
0.9509	High Similarity	NPC471526
0.9444	High Similarity	NPC45037
0.9441	High Similarity	NPC50016
0.943	High Similarity	NPC107938
0.943	High Similarity	NPC294516
0.9375	High Similarity	NPC230611
0.9333	High Similarity	NPC294951
0.9313	High Similarity	NPC40234
0.9259	High Similarity	NPC473402
0.9259	High Similarity	NPC476227
0.9259	High Similarity	NPC155506
0.9259	High Similarity	NPC159767
0.9198	High Similarity	NPC137627
0.9198	High Similarity	NPC306804
0.9141	High Similarity	NPC26108
0.9141	High Similarity	NPC279871
0.9118	High Similarity	NPC473407
0.9118	High Similarity	NPC473378
0.9102	High Similarity	NPC471050
0.9102	High Similarity	NPC471048
0.9102	High Similarity	NPC471049
0.9059	High Similarity	NPC163961
0.9059	High Similarity	NPC473305
0.8976	High Similarity	NPC269750
0.8976	High Similarity	NPC194671
0.8957	High Similarity	NPC475204
0.8957	High Similarity	NPC475123
0.8957	High Similarity	NPC46009
0.8795	High Similarity	NPC471165
0.8735	High Similarity	NPC248670
0.8686	High Similarity	NPC65714
0.8686	High Similarity	NPC302715
0.8644	High Similarity	NPC471592
0.8588	High Similarity	NPC473371
0.8563	High Similarity	NPC102959
0.8538	High Similarity	NPC473404
0.8514	High Similarity	NPC240130
0.8514	High Similarity	NPC60516
0.8514	High Similarity	NPC61332
0.8485	Intermediate Similarity	NPC63931
0.8452	Intermediate Similarity	NPC89831
0.8313	Intermediate Similarity	NPC471051
0.8313	Intermediate Similarity	NPC471052
0.8313	Intermediate Similarity	NPC471053
0.8303	Intermediate Similarity	NPC471527
0.8272	Intermediate Similarity	NPC262166
0.8272	Intermediate Similarity	NPC473341
0.8269	Intermediate Similarity	NPC239762
0.8269	Intermediate Similarity	NPC163392
0.8239	Intermediate Similarity	NPC81026
0.8176	Intermediate Similarity	NPC266741
0.8176	Intermediate Similarity	NPC196091
0.8166	Intermediate Similarity	NPC302597
0.8148	Intermediate Similarity	NPC473491
0.8141	Intermediate Similarity	NPC127741
0.8141	Intermediate Similarity	NPC6570
0.814	Intermediate Similarity	NPC158277
0.811	Intermediate Similarity	NPC39431
0.8101	Intermediate Similarity	NPC64140
0.8101	Intermediate Similarity	NPC174122
0.8098	Intermediate Similarity	NPC469443
0.8098	Intermediate Similarity	NPC233702
0.809	Intermediate Similarity	NPC94862
0.8075	Intermediate Similarity	NPC16188
0.807	Intermediate Similarity	NPC473693
0.807	Intermediate Similarity	NPC471568
0.8061	Intermediate Similarity	NPC476268
0.8047	Intermediate Similarity	NPC472923
0.8045	Intermediate Similarity	NPC234069
0.8012	Intermediate Similarity	NPC186617
0.8	Intermediate Similarity	NPC61004
0.8	Intermediate Similarity	NPC477551
0.7989	Intermediate Similarity	NPC477552
0.7989	Intermediate Similarity	NPC477550
0.7987	Intermediate Similarity	NPC476989
0.7978	Intermediate Similarity	NPC315542
0.7956	Intermediate Similarity	NPC248822
0.7939	Intermediate Similarity	NPC202198
0.7937	Intermediate Similarity	NPC91953
0.7919	Intermediate Similarity	NPC328494
0.7917	Intermediate Similarity	NPC244336
0.7898	Intermediate Similarity	NPC475421
0.7895	Intermediate Similarity	NPC304074
0.7895	Intermediate Similarity	NPC471771
0.7895	Intermediate Similarity	NPC290755
0.7892	Intermediate Similarity	NPC50548
0.7886	Intermediate Similarity	NPC196243
0.7877	Intermediate Similarity	NPC138083
0.7875	Intermediate Similarity	NPC197921
0.787	Intermediate Similarity	NPC469243
0.787	Intermediate Similarity	NPC475544
0.7861	Intermediate Similarity	NPC198254
0.7861	Intermediate Similarity	NPC274198
0.7861	Intermediate Similarity	NPC276506
0.7853	Intermediate Similarity	NPC32064
0.7849	Intermediate Similarity	NPC209463
0.7842	Intermediate Similarity	NPC220060
0.7838	Intermediate Similarity	NPC144314
0.7836	Intermediate Similarity	NPC223207
0.7833	Intermediate Similarity	NPC276120
0.7831	Intermediate Similarity	NPC261934
0.7831	Intermediate Similarity	NPC122590
0.7831	Intermediate Similarity	NPC5194
0.7826	Intermediate Similarity	NPC469360
0.7811	Intermediate Similarity	NPC1390
0.7811	Intermediate Similarity	NPC62104
0.7809	Intermediate Similarity	NPC477637
0.7807	Intermediate Similarity	NPC242728
0.7803	Intermediate Similarity	NPC280022
0.7801	Intermediate Similarity	NPC469444
0.7796	Intermediate Similarity	NPC323662
0.7791	Intermediate Similarity	NPC254700
0.7784	Intermediate Similarity	NPC149962
0.7772	Intermediate Similarity	NPC314083
0.7765	Intermediate Similarity	NPC167763
0.7765	Intermediate Similarity	NPC470112
0.7765	Intermediate Similarity	NPC470903
0.7751	Intermediate Similarity	NPC56635
0.7746	Intermediate Similarity	NPC141957
0.7746	Intermediate Similarity	NPC328649
0.7744	Intermediate Similarity	NPC135121
0.7738	Intermediate Similarity	NPC244509
0.773	Intermediate Similarity	NPC201244
0.773	Intermediate Similarity	NPC477217
0.7727	Intermediate Similarity	NPC136797
0.7727	Intermediate Similarity	NPC164608
0.7725	Intermediate Similarity	NPC56685
0.7697	Intermediate Similarity	NPC119652
0.7697	Intermediate Similarity	NPC97526
0.7688	Intermediate Similarity	NPC68865
0.7683	Intermediate Similarity	NPC262077
0.768	Intermediate Similarity	NPC299806
0.768	Intermediate Similarity	NPC469445
0.7676	Intermediate Similarity	NPC328763
0.766	Intermediate Similarity	NPC123859
0.7658	Intermediate Similarity	NPC257390
0.7656	Intermediate Similarity	NPC219350
0.7656	Intermediate Similarity	NPC194699
0.7651	Intermediate Similarity	NPC2501
0.7633	Intermediate Similarity	NPC473580
0.763	Intermediate Similarity	NPC5719
0.763	Intermediate Similarity	NPC217804
0.763	Intermediate Similarity	NPC210377
0.763	Intermediate Similarity	NPC22883
0.7619	Intermediate Similarity	NPC473450
0.7616	Intermediate Similarity	NPC241794
0.7609	Intermediate Similarity	NPC29531
0.7561	Intermediate Similarity	NPC52748
0.7544	Intermediate Similarity	NPC197743
0.7544	Intermediate Similarity	NPC297145
0.7543	Intermediate Similarity	NPC473502
0.7543	Intermediate Similarity	NPC63040
0.754	Intermediate Similarity	NPC477632
0.754	Intermediate Similarity	NPC477638
0.7526	Intermediate Similarity	NPC478005
0.75	Intermediate Similarity	NPC161069
0.75	Intermediate Similarity	NPC319320
0.75	Intermediate Similarity	NPC287757
0.75	Intermediate Similarity	NPC176226
0.75	Intermediate Similarity	NPC244866
0.75	Intermediate Similarity	NPC469442
0.75	Intermediate Similarity	NPC277306
0.7486	Intermediate Similarity	NPC15068
0.7485	Intermediate Similarity	NPC471821
0.7485	Intermediate Similarity	NPC471820
0.7485	Intermediate Similarity	NPC268841
0.7485	Intermediate Similarity	NPC46098
0.7485	Intermediate Similarity	NPC307357
0.7473	Intermediate Similarity	NPC477526
0.7472	Intermediate Similarity	NPC475532
0.747	Intermediate Similarity	NPC314358
0.7463	Intermediate Similarity	NPC478007
0.7459	Intermediate Similarity	NPC153554
0.7456	Intermediate Similarity	NPC162104
0.7447	Intermediate Similarity	NPC471563
0.7439	Intermediate Similarity	NPC168113
0.7438	Intermediate Similarity	NPC326966
0.7438	Intermediate Similarity	NPC45191
0.743	Intermediate Similarity	NPC477462
0.743	Intermediate Similarity	NPC17698
0.743	Intermediate Similarity	NPC165285
0.7424	Intermediate Similarity	NPC25539
0.7423	Intermediate Similarity	NPC313694
0.7423	Intermediate Similarity	NPC242159
0.741	Intermediate Similarity	NPC313867
0.741	Intermediate Similarity	NPC209509
0.741	Intermediate Similarity	NPC316008
0.7405	Intermediate Similarity	NPC4910
0.7396	Intermediate Similarity	NPC7817
0.7396	Intermediate Similarity	NPC475168
0.7394	Intermediate Similarity	NPC197682
0.7389	Intermediate Similarity	NPC478008
0.7378	Intermediate Similarity	NPC476259
0.7371	Intermediate Similarity	NPC133470
0.7371	Intermediate Similarity	NPC191863
0.7371	Intermediate Similarity	NPC289776
0.7358	Intermediate Similarity	NPC311357
0.7358	Intermediate Similarity	NPC469666

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473354 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	116
0.1-0.2	381
0.2-0.3	697
0.3-0.4	1746
0.4-0.5	2750
0.5-0.6	2582
0.6-0.7	858
0.7-0.8	31
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
0.7861	Intermediate Similarity	NPD7608	Discontinued
0.7857	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD8303	Discontinued
0.753	Intermediate Similarity	NPD8323	Discontinued
0.7515	Intermediate Similarity	NPD7131	Phase 3
0.7474	Intermediate Similarity	NPD7810	Phase 3
0.7474	Intermediate Similarity	NPD7811	Phase 3
0.7401	Intermediate Similarity	NPD7485	Phase 3
0.7401	Intermediate Similarity	NPD7484	Phase 3
0.7399	Intermediate Similarity	NPD8019	Approved
0.7391	Intermediate Similarity	NPD6851	Approved
0.7391	Intermediate Similarity	NPD6853	Approved
0.7377	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD3136	Phase 2
0.7299	Intermediate Similarity	NPD7495	Discontinued
0.7297	Intermediate Similarity	NPD5946	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD7978	Discontinued
0.7284	Intermediate Similarity	NPD5729	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD8417	Discontinued
0.7239	Intermediate Similarity	NPD6346	Approved
0.7232	Intermediate Similarity	NPD8031	Discontinued
0.7174	Intermediate Similarity	NPD6297	Approved
0.7151	Intermediate Similarity	NPD7303	Discontinued
0.7126	Intermediate Similarity	NPD7450	Phase 2
0.7107	Intermediate Similarity	NPD4659	Approved
0.7101	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3125	Approved
0.7048	Intermediate Similarity	NPD8172	Phase 2
0.7048	Intermediate Similarity	NPD8173	Phase 2
0.7041	Intermediate Similarity	NPD6681	Discovery
0.7033	Intermediate Similarity	NPD5137	Approved
0.6971	Remote Similarity	NPD8315	Phase 1
0.697	Remote Similarity	NPD5745	Approved
0.6964	Remote Similarity	NPD6867	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6866	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD3400	Discontinued
0.6959	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD2098	Approved
0.6928	Remote Similarity	NPD5120	Approved
0.6928	Remote Similarity	NPD5119	Approved
0.6928	Remote Similarity	NPD5121	Approved
0.6914	Remote Similarity	NPD7523	Phase 3
0.6914	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4103	Phase 2
0.691	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.689	Remote Similarity	NPD4617	Approved
0.689	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.689	Remote Similarity	NPD5203	Approved
0.689	Remote Similarity	NPD8356	Approved
0.689	Remote Similarity	NPD5201	Approved
0.689	Remote Similarity	NPD4620	Approved
0.6885	Remote Similarity	NPD4652	Approved
0.6879	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6676	Phase 2
0.6857	Remote Similarity	NPD7613	Discontinued
0.6854	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD7565	Approved
0.6851	Remote Similarity	NPD8070	Approved
0.6848	Remote Similarity	NPD5746	Approved
0.6842	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD2097	Approved
0.6831	Remote Similarity	NPD2888	Approved
0.6831	Remote Similarity	NPD2890	Approved
0.6831	Remote Similarity	NPD2889	Approved
0.6831	Remote Similarity	NPD2017	Approved
0.6826	Remote Similarity	NPD8265	Approved
0.6824	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD8245	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD1330	Phase 2
0.6807	Remote Similarity	NPD1329	Clinical (unspecified phase)
0.68	Remote Similarity	NPD3536	Discontinued
0.6789	Remote Similarity	NPD7280	Phase 3
0.6789	Remote Similarity	NPD7281	Phase 3
0.6778	Remote Similarity	NPD5773	Approved
0.6778	Remote Similarity	NPD7972	Discontinued
0.6778	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD5772	Approved
0.6776	Remote Similarity	NPD2904	Discontinued
0.6771	Remote Similarity	NPD6089	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD1753	Discontinued
0.6761	Remote Similarity	NPD8430	Approved
0.6755	Remote Similarity	NPD7695	Clinical (unspecified phase)
0.675	Remote Similarity	NPD5723	Approved
0.675	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD6073	Approved
0.6743	Remote Similarity	NPD6682	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD3455	Phase 2
0.674	Remote Similarity	NPD5967	Approved
0.6736	Remote Similarity	NPD8025	Phase 2
0.6733	Remote Similarity	NPD8161	Suspended
0.6728	Remote Similarity	NPD2584	Suspended
0.6724	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.672	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD4619	Approved
0.6707	Remote Similarity	NPD4621	Approved
0.6706	Remote Similarity	NPD6852	Discontinued
0.6706	Remote Similarity	NPD6295	Approved
0.6706	Remote Similarity	NPD6294	Approved
0.6705	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD8351	Phase 2
0.6702	Remote Similarity	NPD5313	Approved
0.6702	Remote Similarity	NPD5312	Approved
0.6686	Remote Similarity	NPD6666	Approved
0.6686	Remote Similarity	NPD3656	Approved
0.6686	Remote Similarity	NPD555	Phase 2
0.6686	Remote Similarity	NPD6667	Approved
0.6684	Remote Similarity	NPD8014	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD5200	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6390	Discontinued
0.6667	Remote Similarity	NPD7714	Approved
0.6667	Remote Similarity	NPD5218	Approved
0.6667	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5219	Approved
0.6667	Remote Similarity	NPD7585	Approved
0.6667	Remote Similarity	NPD7451	Discontinued
0.6667	Remote Similarity	NPD6677	Suspended
0.6667	Remote Similarity	NPD7110	Phase 1
0.6667	Remote Similarity	NPD7488	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6072	Discontinued
0.6667	Remote Similarity	NPD7715	Approved
0.6649	Remote Similarity	NPD6107	Approved
0.6648	Remote Similarity	NPD7738	Approved
0.6648	Remote Similarity	NPD7737	Approved
0.6648	Remote Similarity	NPD7080	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD2568	Approved
0.6647	Remote Similarity	NPD4738	Phase 2
0.6647	Remote Similarity	NPD5314	Approved
0.6627	Remote Similarity	NPD5296	Approved
0.6627	Remote Similarity	NPD4175	Approved
0.6627	Remote Similarity	NPD4177	Approved
0.6626	Remote Similarity	NPD2561	Approved
0.6626	Remote Similarity	NPD2562	Approved
0.6618	Remote Similarity	NPD7583	Approved
0.661	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD3554	Approved
0.6608	Remote Similarity	NPD3555	Approved
0.6608	Remote Similarity	NPD3553	Approved
0.6608	Remote Similarity	NPD3552	Approved
0.6606	Remote Similarity	NPD2160	Approved
0.6606	Remote Similarity	NPD2626	Approved
0.6606	Remote Similarity	NPD2628	Approved
0.6606	Remote Similarity	NPD2159	Approved
0.6606	Remote Similarity	NPD2627	Approved
0.6606	Remote Similarity	NPD2585	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD2625	Approved
0.6597	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD5295	Discontinued
0.659	Remote Similarity	NPD8076	Discontinued
0.6588	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD4677	Discontinued
0.658	Remote Similarity	NPD6237	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD5484	Approved
0.6579	Remote Similarity	NPD5485	Approved
0.6576	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6576	Remote Similarity	NPD4521	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD5481	Discontinued
0.6568	Remote Similarity	NPD6405	Approved
0.6568	Remote Similarity	NPD6407	Approved
0.6568	Remote Similarity	NPD259	Phase 1
0.6567	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD4435	Approved
0.6564	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.655	Remote Similarity	NPD5725	Approved
0.6548	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD6862	Phase 2
0.6538	Remote Similarity	NPD3007	Approved
0.6538	Remote Similarity	NPD5355	Approved
0.6538	Remote Similarity	NPD5356	Approved
0.6538	Remote Similarity	NPD2515	Approved
0.6534	Remote Similarity	NPD5241	Discontinued
0.6534	Remote Similarity	NPD3692	Discontinued
0.6532	Remote Similarity	NPD2240	Approved
0.6532	Remote Similarity	NPD4173	Approved
0.6532	Remote Similarity	NPD4172	Approved
0.6532	Remote Similarity	NPD2239	Approved
0.6532	Remote Similarity	NPD1725	Approved
0.6531	Remote Similarity	NPD7617	Discontinued
0.6531	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD3059	Approved
0.6529	Remote Similarity	NPD6623	Phase 3
0.6529	Remote Similarity	NPD3061	Approved
0.6529	Remote Similarity	NPD8416	Discontinued
0.6529	Remote Similarity	NPD825	Approved
0.6529	Remote Similarity	NPD3062	Approved
0.6529	Remote Similarity	NPD826	Approved
0.6528	Remote Similarity	NPD5035	Approved
0.6526	Remote Similarity	NPD42	Phase 2
0.6526	Remote Similarity	NPD6042	Phase 2
0.6522	Remote Similarity	NPD2217	Approved
0.6522	Remote Similarity	NPD2218	Phase 2
0.6517	Remote Similarity	NPD6419	Discontinued
0.6517	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD3985	Discontinued
0.6513	Remote Similarity	NPD4434	Approved
0.6513	Remote Similarity	NPD5038	Approved
0.6513	Remote Similarity	NPD5037	Approved
0.6509	Remote Similarity	NPD5718	Phase 2
0.6505	Remote Similarity	NPD2041	Clinical (unspecified phase)

Structure

NPC473354 OpenBabel07101719512D 76 80 0 0 1 0 0 0 0 0999 V2000 3.8126 -0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 6.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 4.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 2.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 -3.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 2.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 6.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7275 -2.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -1.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2318 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2094 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3646 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 4.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0541 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2094 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 3.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6750 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 4.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 4.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 4.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 -1.0447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1554 5.2493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8310 0.5108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3646 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 3.9903 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.0541 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 2.9233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.8302 0.2883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7891 5.6907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5289 4.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9432 1.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6750 -2.1503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2983 4.4968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9214 -0.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4511 1.2638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 4.6292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9855 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 4.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6750 -1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 2.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 3.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 -0.6871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 5.4252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 3.1524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 0.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1407 0.2883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 2.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 5.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 -3.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8989 2.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 2.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 1.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 5.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 0.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 -0.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 1.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 6.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 4.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -1.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 -2.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 3.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 6 61 1 0 0 0 0 7 74 1 0 0 0 0 8 75 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 35 2 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 34 2 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 37 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 38 1 0 0 0 0 26 27 1 0 0 0 0 27 44 1 0 0 0 0 28 36 1 0 0 0 0 29 35 1 0 0 0 0 30 63 1 0 0 0 0 31 3 1 1 0 0 0 32 4 1 6 0 0 0 33 5 1 6 0 0 0 33 46 1 0 0 0 0 33 76 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 25 1 6 0 0 0 39 48 1 0 0 0 0 39 56 1 0 0 0 0 40 26 1 1 0 0 0 40 53 1 0 0 0 0 40 57 1 0 0 0 0 41 28 1 1 0 0 0 41 49 1 0 0 0 0 41 58 1 0 0 0 0 42 29 1 1 0 0 0 42 50 1 0 0 0 0 42 61 1 0 0 0 0 43 30 1 1 0 0 0 43 51 1 0 0 0 0 43 74 1 0 0 0 0 44 62 1 0 0 0 0 44 75 1 6 0 0 0 45 31 1 1 0 0 0 45 55 1 0 0 0 0 45 59 1 0 0 0 0 46 52 1 0 0 0 0 46 60 1 6 0 0 0 47 32 1 1 0 0 0 47 54 1 0 0 0 0 47 62 1 0 0 0 0 48 60 2 3 0 0 0 48 66 1 0 0 0 0 49 57 2 3 0 0 0 49 67 1 0 0 0 0 50 59 2 3 0 0 0 50 68 1 0 0 0 0 51 56 2 3 0 0 0 51 69 1 0 0 0 0 52 58 2 3 0 0 0 52 70 1 0 0 0 0 53 62 1 0 0 0 0 53 71 2 0 0 0 0 54 61 1 0 0 0 0 54 72 2 0 0 0 0 55 73 2 0 0 0 0 55 76 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448154
ChEMBL	CHEMBL402404
ZINC

Physicochemical Properties

Molecular Weight:	1059.55
ALogP:	-4.3741
MLogP:	5.2
XLogP:	5.629
# Rotatable Bonds:	34
Polar Surface Area:	309.02
# H-Bond Aceptor:	20
# H-Bond Donor:	8
# Rings:	5
# Heavy Atoms:	76

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