NPASS Natural Product

Natural Product: NPC475544

Natural Product ID:	NPC475544
Common Name:	Anabaenopeptin T
IUPAC Name:	(2S,3S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Synonyms:	Anabaenopeptin T
Molecular Formula:	C45H67N7O10
Standard InCHIKey:	VYPFYBBXIZBMND-KUIUNYDASA-N
Standard InCHI:	InChI=1S/C45H67N7O10/c1-8-27(5)37-41(57)46-25-11-10-12-33(48-45(62)51-38(44(60)61)28(6)9-2)39(55)49-36(26(3)4)42(58)47-34(23-17-29-13-19-31(53)20-14-29)43(59)52(7)35(40(56)50-37)24-18-30-15-21-32(54)22-16-30/h13-16,19-22,26-28,33-38,53-54H,8-12,17-18,23-25H2,1-7H3,(H,46,57)(H,47,58)(H,49,55)(H,50,56)(H,60,61)(H2,48,51,62)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1
Canonical SMILES:	CC[C@@H]([C@@H]1N=C(O)[C@H](CCc2ccc(cc2)O)N(C)C(=O)[C@H](CCc2ccc(cc2)O)N=C(O)[C@@H](N=C([C@@H](CCCCN=C1O)N=C(N[C@@H]([C@H](CC)C)C(=O)O)O)O)C(C)C)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
NPO32547.3	oscillatoria agardhii	Under-species	NA	NA				PMID[10340607]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5645	Individual Protein	Carboxypeptidase A1	Homo sapiens	IC50	=	0.022	ug/ml	26169128
NPT2	Others	Unspecified		IC50	=	2	ug/ml	21889336

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 NPC475544 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	139
0.1-0.2	798
0.2-0.3	3295
0.3-0.4	9214
0.4-0.5	9269
0.5-0.6	7339
0.6-0.7	596
0.7-0.8	192
0.8-0.85	30
0.85-0.9	7
0.9-0.95	3
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9864	High Similarity	NPC469243
0.9733	High Similarity	NPC290755
0.9733	High Similarity	NPC471771
0.9733	High Similarity	NPC304074
0.9726	High Similarity	NPC473580
0.9667	High Similarity	NPC223207
0.9542	High Similarity	NPC276506
0.9416	High Similarity	NPC274198
0.9416	High Similarity	NPC198254
0.9299	High Similarity	NPC196243
0.8889	High Similarity	NPC153554
0.879	High Similarity	NPC63931
0.8639	High Similarity	NPC132636
0.858	High Similarity	NPC475532
0.8528	High Similarity	NPC165285
0.8509	High Similarity	NPC280022
0.8506	High Similarity	NPC233702
0.8487	Intermediate Similarity	NPC16188
0.8395	Intermediate Similarity	NPC129486
0.8363	Intermediate Similarity	NPC61332
0.8363	Intermediate Similarity	NPC240130
0.8333	Intermediate Similarity	NPC202198
0.8303	Intermediate Similarity	NPC17698
0.8299	Intermediate Similarity	NPC326966
0.8274	Intermediate Similarity	NPC473404
0.8272	Intermediate Similarity	NPC61004
0.8246	Intermediate Similarity	NPC94862
0.8242	Intermediate Similarity	NPC306804
0.8221	Intermediate Similarity	NPC328649
0.8221	Intermediate Similarity	NPC209463
0.8218	Intermediate Similarity	NPC302715
0.8199	Intermediate Similarity	NPC241794
0.8163	Intermediate Similarity	NPC325651
0.8158	Intermediate Similarity	NPC476989
0.8155	Intermediate Similarity	NPC97526
0.8155	Intermediate Similarity	NPC119652
0.8121	Intermediate Similarity	NPC46009
0.8075	Intermediate Similarity	NPC319320
0.8075	Intermediate Similarity	NPC287757
0.8047	Intermediate Similarity	NPC194671
0.8047	Intermediate Similarity	NPC269750
0.8024	Intermediate Similarity	NPC248670
0.8024	Intermediate Similarity	NPC137627
0.8024	Intermediate Similarity	NPC273755
0.8	Intermediate Similarity	NPC244866
0.8	Intermediate Similarity	NPC294516
0.8	Intermediate Similarity	NPC107938
0.7989	Intermediate Similarity	NPC102959
0.7987	Intermediate Similarity	NPC56685
0.7976	Intermediate Similarity	NPC476227
0.7976	Intermediate Similarity	NPC155506
0.7976	Intermediate Similarity	NPC159767
0.7976	Intermediate Similarity	NPC279871
0.7976	Intermediate Similarity	NPC26108
0.7975	Intermediate Similarity	NPC473491
0.7974	Intermediate Similarity	NPC48202
0.7964	Intermediate Similarity	NPC89831
0.7959	Intermediate Similarity	NPC477937
0.7949	Intermediate Similarity	NPC81026
0.7943	Intermediate Similarity	NPC60516
0.7933	Intermediate Similarity	NPC257390
0.7929	Intermediate Similarity	NPC50016
0.7904	Intermediate Similarity	NPC475123
0.7904	Intermediate Similarity	NPC475204
0.7904	Intermediate Similarity	NPC40234
0.7898	Intermediate Similarity	NPC311658
0.7892	Intermediate Similarity	NPC141957
0.7885	Intermediate Similarity	NPC266741
0.7875	Intermediate Similarity	NPC262166
0.7875	Intermediate Similarity	NPC5194
0.7875	Intermediate Similarity	NPC261934
0.787	Intermediate Similarity	NPC471165
0.787	Intermediate Similarity	NPC473354
0.7865	Intermediate Similarity	NPC477632
0.7865	Intermediate Similarity	NPC477638
0.7857	Intermediate Similarity	NPC230611
0.7853	Intermediate Similarity	NPC244336
0.7838	Intermediate Similarity	NPC478005
0.7836	Intermediate Similarity	NPC45037
0.7833	Intermediate Similarity	NPC477550
0.7833	Intermediate Similarity	NPC477552
0.7792	Intermediate Similarity	NPC313694
0.7792	Intermediate Similarity	NPC242159
0.7791	Intermediate Similarity	NPC323336
0.7791	Intermediate Similarity	NPC326349
0.7778	Intermediate Similarity	NPC476268
0.7765	Intermediate Similarity	NPC473402
0.7765	Intermediate Similarity	NPC158277
0.7759	Intermediate Similarity	NPC294951
0.775	Intermediate Similarity	NPC324081
0.7747	Intermediate Similarity	NPC477551
0.7716	Intermediate Similarity	NPC39431
0.7714	Intermediate Similarity	NPC299806
0.7712	Intermediate Similarity	NPC267237
0.7688	Intermediate Similarity	NPC170302
0.7688	Intermediate Similarity	NPC475564
0.7688	Intermediate Similarity	NPC475409
0.7687	Intermediate Similarity	NPC27581
0.7679	Intermediate Similarity	NPC302597
0.7669	Intermediate Similarity	NPC244509
0.7644	Intermediate Similarity	NPC476321
0.7643	Intermediate Similarity	NPC168861
0.764	Intermediate Similarity	NPC477636
0.7633	Intermediate Similarity	NPC66490
0.7624	Intermediate Similarity	NPC477639
0.7619	Intermediate Similarity	NPC71684
0.7605	Intermediate Similarity	NPC133470
0.7605	Intermediate Similarity	NPC191863
0.7605	Intermediate Similarity	NPC289776
0.76	Intermediate Similarity	NPC471526
0.7572	Intermediate Similarity	NPC473546
0.756	Intermediate Similarity	NPC472923
0.7558	Intermediate Similarity	NPC136797
0.7557	Intermediate Similarity	NPC471050
0.7557	Intermediate Similarity	NPC471048
0.7557	Intermediate Similarity	NPC471049
0.7556	Intermediate Similarity	NPC477631
0.7554	Intermediate Similarity	NPC469443
0.7542	Intermediate Similarity	NPC473305
0.7542	Intermediate Similarity	NPC163961
0.7532	Intermediate Similarity	NPC91953
0.7528	Intermediate Similarity	NPC96275
0.7516	Intermediate Similarity	NPC214988
0.7514	Intermediate Similarity	NPC328763
0.7514	Intermediate Similarity	NPC138083
0.75	Intermediate Similarity	NPC296712
0.75	Intermediate Similarity	NPC127741
0.7486	Intermediate Similarity	NPC32064
0.7486	Intermediate Similarity	NPC234069
0.7485	Intermediate Similarity	NPC196091
0.7483	Intermediate Similarity	NPC319950
0.7483	Intermediate Similarity	NPC283760
0.7471	Intermediate Similarity	NPC473502
0.7468	Intermediate Similarity	NPC197921
0.7459	Intermediate Similarity	NPC473450
0.7457	Intermediate Similarity	NPC164608
0.7451	Intermediate Similarity	NPC478147
0.7444	Intermediate Similarity	NPC64140
0.7444	Intermediate Similarity	NPC174122
0.7444	Intermediate Similarity	NPC51047
0.7443	Intermediate Similarity	NPC477637
0.7442	Intermediate Similarity	NPC328494
0.7429	Intermediate Similarity	NPC475421
0.7427	Intermediate Similarity	NPC186617
0.7421	Intermediate Similarity	NPC469360
0.7416	Intermediate Similarity	NPC315542
0.7415	Intermediate Similarity	NPC470546
0.7398	Intermediate Similarity	NPC478007
0.7389	Intermediate Similarity	NPC6570
0.7384	Intermediate Similarity	NPC471568
0.7384	Intermediate Similarity	NPC473693
0.7355	Intermediate Similarity	NPC45191
0.7351	Intermediate Similarity	NPC323662
0.7347	Intermediate Similarity	NPC470545
0.7337	Intermediate Similarity	NPC329295
0.7326	Intermediate Similarity	NPC315388
0.7323	Intermediate Similarity	NPC478008
0.7316	Intermediate Similarity	NPC220060
0.7308	Intermediate Similarity	NPC473378
0.7308	Intermediate Similarity	NPC473407
0.7303	Intermediate Similarity	NPC101719
0.7303	Intermediate Similarity	NPC470112
0.7303	Intermediate Similarity	NPC470903
0.7303	Intermediate Similarity	NPC167763
0.7301	Intermediate Similarity	NPC9373
0.7293	Intermediate Similarity	NPC246591
0.7284	Intermediate Similarity	NPC314114
0.7279	Intermediate Similarity	NPC470544
0.7279	Intermediate Similarity	NPC188867
0.7279	Intermediate Similarity	NPC281686
0.7279	Intermediate Similarity	NPC106551
0.7278	Intermediate Similarity	NPC276120
0.7278	Intermediate Similarity	NPC114806
0.7278	Intermediate Similarity	NPC6913
0.7277	Intermediate Similarity	NPC469444
0.7273	Intermediate Similarity	NPC111428
0.7273	Intermediate Similarity	NPC473322
0.7273	Intermediate Similarity	NPC300443
0.7251	Intermediate Similarity	NPC189116
0.7246	Intermediate Similarity	NPC469903
0.7237	Intermediate Similarity	NPC222466
0.7229	Intermediate Similarity	NPC473341
0.7226	Intermediate Similarity	NPC271808
0.7222	Intermediate Similarity	NPC235194
0.7219	Intermediate Similarity	NPC62104
0.7219	Intermediate Similarity	NPC142577
0.7219	Intermediate Similarity	NPC474862
0.7219	Intermediate Similarity	NPC24617
0.7219	Intermediate Similarity	NPC1390
0.7215	Intermediate Similarity	NPC314835
0.7213	Intermediate Similarity	NPC248822
0.7213	Intermediate Similarity	NPC470728
0.7211	Intermediate Similarity	NPC317254
0.7209	Intermediate Similarity	NPC254700
0.7205	Intermediate Similarity	NPC161069
0.7189	Intermediate Similarity	NPC80514
0.7179	Intermediate Similarity	NPC255447
0.717	Intermediate Similarity	NPC109580
0.7165	Intermediate Similarity	NPC469445
0.716	Intermediate Similarity	NPC324850

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475544 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	125
0.1-0.2	350
0.2-0.3	686
0.3-0.4	1464
0.4-0.5	3016
0.5-0.6	2769
0.6-0.7	676
0.7-0.8	70
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8654	High Similarity	NPD7495	Discontinued
0.8616	High Similarity	NPD8303	Discontinued
0.8302	Intermediate Similarity	NPD8019	Approved
0.8217	Intermediate Similarity	NPD7523	Phase 3
0.8039	Intermediate Similarity	NPD7450	Phase 2
0.7925	Intermediate Similarity	NPD7303	Discontinued
0.7901	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD3136	Phase 2
0.7742	Intermediate Similarity	NPD6867	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD6866	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD7617	Discontinued
0.7578	Intermediate Similarity	NPD6682	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD5200	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD7131	Phase 3
0.7532	Intermediate Similarity	NPD8076	Discontinued
0.7532	Intermediate Similarity	NPD7978	Discontinued
0.7529	Intermediate Similarity	NPD7484	Phase 3
0.7529	Intermediate Similarity	NPD7485	Phase 3
0.7485	Intermediate Similarity	NPD7608	Discontinued
0.7485	Intermediate Similarity	NPD4652	Approved
0.7467	Intermediate Similarity	NPD4677	Discontinued
0.7456	Intermediate Similarity	NPD2098	Approved
0.7452	Intermediate Similarity	NPD6901	Phase 3
0.7423	Intermediate Similarity	NPD5348	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD5729	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD5946	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD6670	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7066	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD6078	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD6346	Approved
0.7337	Intermediate Similarity	NPD2097	Approved
0.7326	Intermediate Similarity	NPD2888	Approved
0.7326	Intermediate Similarity	NPD2890	Approved
0.7326	Intermediate Similarity	NPD2017	Approved
0.7326	Intermediate Similarity	NPD2889	Approved
0.732	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD7451	Discontinued
0.7312	Intermediate Similarity	NPD6809	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6919	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD9568	Approved
0.7267	Intermediate Similarity	NPD6681	Discovery
0.7248	Intermediate Similarity	NPD4504	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5137	Approved
0.7226	Intermediate Similarity	NPD5263	Approved
0.7191	Intermediate Similarity	NPD6297	Approved
0.7188	Intermediate Similarity	NPD5301	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD3072	Approved
0.7171	Intermediate Similarity	NPD3071	Approved
0.7171	Intermediate Similarity	NPD3073	Approved
0.7152	Intermediate Similarity	NPD4791	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6897	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD5967	Approved
0.7134	Intermediate Similarity	NPD1329	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1330	Phase 2
0.7134	Intermediate Similarity	NPD5581	Approved
0.7127	Intermediate Similarity	NPD6853	Approved
0.7127	Intermediate Similarity	NPD6851	Approved
0.7119	Intermediate Similarity	NPD8022	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4762	Approved
0.7105	Intermediate Similarity	NPD4706	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4761	Approved
0.7091	Intermediate Similarity	NPD8290	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD4782	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6073	Approved
0.7059	Intermediate Similarity	NPD2561	Approved
0.7059	Intermediate Similarity	NPD2562	Approved
0.7052	Intermediate Similarity	NPD8031	Discontinued
0.7051	Intermediate Similarity	NPD3040	Approved
0.7048	Intermediate Similarity	NPD6088	Approved
0.7044	Intermediate Similarity	NPD6623	Phase 3
0.7012	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD2976	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4676	Approved
0.7	Intermediate Similarity	NPD8643	Discontinued
0.7	Intermediate Similarity	NPD3908	Approved
0.6988	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.698	Remote Similarity	NPD256	Approved
0.698	Remote Similarity	NPD255	Approved
0.6975	Remote Similarity	NPD7728	Clinical (unspecified phase)
0.697	Remote Similarity	NPD3400	Discontinued
0.697	Remote Similarity	NPD1967	Approved
0.697	Remote Similarity	NPD1968	Approved
0.6968	Remote Similarity	NPD3125	Approved
0.6962	Remote Similarity	NPD4497	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD2541	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD5341	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD4175	Approved
0.6943	Remote Similarity	NPD4177	Approved
0.6943	Remote Similarity	NPD9569	Approved
0.6937	Remote Similarity	NPD5323	Approved
0.6919	Remote Similarity	NPD5355	Approved
0.6919	Remote Similarity	NPD5356	Approved
0.6914	Remote Similarity	NPD6294	Approved
0.6914	Remote Similarity	NPD3553	Approved
0.6914	Remote Similarity	NPD3554	Approved
0.6914	Remote Similarity	NPD6295	Approved
0.6914	Remote Similarity	NPD3552	Approved
0.6914	Remote Similarity	NPD3555	Approved
0.6906	Remote Similarity	NPD5445	Approved
0.689	Remote Similarity	NPD7720	Phase 2
0.6886	Remote Similarity	NPD7554	Discontinued
0.6879	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4151	Approved
0.6875	Remote Similarity	NPD259	Phase 1
0.6875	Remote Similarity	NPD5745	Approved
0.6864	Remote Similarity	NPD7613	Discontinued
0.6852	Remote Similarity	NPD5725	Approved
0.6851	Remote Similarity	NPD5484	Approved
0.6851	Remote Similarity	NPD5485	Approved
0.6842	Remote Similarity	NPD1759	Phase 1
0.6832	Remote Similarity	NPD4153	Approved
0.6828	Remote Similarity	NPD8025	Phase 2
0.6826	Remote Similarity	NPD8323	Discontinued
0.6826	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD3055	Approved
0.6815	Remote Similarity	NPD3053	Approved
0.6813	Remote Similarity	NPD5299	Approved
0.681	Remote Similarity	NPD6852	Discontinued
0.6805	Remote Similarity	NPD6419	Discontinued
0.6792	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD2614	Approved
0.6792	Remote Similarity	NPD6359	Clinical (unspecified phase)
0.679	Remote Similarity	NPD555	Phase 2
0.6788	Remote Similarity	NPD6254	Approved
0.6788	Remote Similarity	NPD6255	Approved
0.6788	Remote Similarity	NPD6256	Approved
0.6776	Remote Similarity	NPD1758	Phase 1
0.6774	Remote Similarity	NPD6089	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD8292	Phase 2
0.6758	Remote Similarity	NPD7695	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD6505	Approved
0.6755	Remote Similarity	NPD6504	Approved
0.6752	Remote Similarity	NPD5311	Approved
0.6752	Remote Similarity	NPD5367	Discontinued
0.6752	Remote Similarity	NPD5310	Approved
0.675	Remote Similarity	NPD9536	Phase 1
0.675	Remote Similarity	NPD5746	Approved
0.675	Remote Similarity	NPD9537	Phase 1
0.6748	Remote Similarity	NPD2568	Approved
0.6747	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD5614	Approved
0.6746	Remote Similarity	NPD6631	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD5613	Approved
0.6736	Remote Similarity	NPD6253	Approved
0.673	Remote Similarity	NPD7828	Discontinued
0.6728	Remote Similarity	NPD8416	Discontinued
0.6728	Remote Similarity	NPD5296	Approved
0.6727	Remote Similarity	NPD1519	Approved
0.6727	Remote Similarity	NPD2240	Approved
0.6727	Remote Similarity	NPD2239	Approved
0.6727	Remote Similarity	NPD1537	Approved
0.6727	Remote Similarity	NPD1538	Phase 1
0.6722	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD2585	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD3632	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD2211	Approved
0.6707	Remote Similarity	NPD2209	Approved
0.6706	Remote Similarity	NPD3536	Discontinued
0.6688	Remote Similarity	NPD4659	Approved
0.6687	Remote Similarity	NPD4757	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD4443	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD7810	Phase 3
0.6684	Remote Similarity	NPD7811	Phase 3
0.6683	Remote Similarity	NPD3803	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6188	Approved
0.6667	Remote Similarity	NPD7634	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7283	Approved
0.6667	Remote Similarity	NPD6556	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6390	Discontinued
0.6667	Remote Similarity	NPD7282	Approved
0.6667	Remote Similarity	NPD318	Approved
0.6667	Remote Similarity	NPD317	Approved
0.6667	Remote Similarity	NPD6677	Suspended
0.6667	Remote Similarity	NPD856	Approved
0.6667	Remote Similarity	NPD6189	Approved
0.6667	Remote Similarity	NPD5747	Discontinued
0.6667	Remote Similarity	NPD5481	Discontinued
0.6667	Remote Similarity	NPD6405	Approved
0.6667	Remote Similarity	NPD6407	Approved
0.6667	Remote Similarity	NPD16	Approved
0.6667	Remote Similarity	NPD258	Approved
0.6667	Remote Similarity	NPD257	Approved
0.6649	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD7080	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD2014	Approved
0.6647	Remote Similarity	NPD3455	Phase 2
0.6647	Remote Similarity	NPD2016	Approved
0.6647	Remote Similarity	NPD3988	Approved
0.6647	Remote Similarity	NPD3987	Approved
0.6647	Remote Similarity	NPD2013	Approved
0.6646	Remote Similarity	NPD8172	Phase 2
0.6646	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD8173	Phase 2
0.6646	Remote Similarity	NPD5314	Approved
0.6646	Remote Similarity	NPD196	Phase 1
0.6645	Remote Similarity	NPD7342	Discontinued
0.6633	Remote Similarity	NPD5152	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD6967	Phase 2

Structure

NPC475544 OpenBabel07101718282D 62 64 0 0 1 0 0 0 0 0999 V2000 -2.5550 -5.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -8.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -6.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 -7.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 -4.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -5.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 -4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 -0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 2.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 4.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 4.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 1.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 -5.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -4.1140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5618 -6.9508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5547 3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 5.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -3.3560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8277 0.7424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6357 -0.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4428 -0.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7154 -3.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3337 -6.3150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0317 -2.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 -6.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -4.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 -5.0380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 0.6323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 -3.7066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -2.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -5.3287 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 2.3894 6.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 1.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 -2.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -5.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 1.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 1.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 -7.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0422 -6.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -5.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 7 52 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 25 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 29 2 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 30 2 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 18 24 1 0 0 0 0 18 30 1 0 0 0 0 19 31 2 0 0 0 0 20 31 1 0 0 0 0 21 32 2 0 0 0 0 22 32 1 0 0 0 0 25 46 1 0 0 0 0 27 5 1 6 0 0 0 28 6 1 6 0 0 0 28 38 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 39 1 0 0 0 0 33 48 1 6 0 0 0 34 23 1 6 0 0 0 34 43 1 0 0 0 0 34 47 1 0 0 0 0 35 24 1 6 0 0 0 35 40 1 0 0 0 0 35 52 1 0 0 0 0 36 26 1 6 0 0 0 36 42 1 0 0 0 0 36 49 1 0 0 0 0 37 27 1 6 0 0 0 37 41 1 0 0 0 0 37 50 1 0 0 0 0 38 44 1 6 0 0 0 38 51 1 0 0 0 0 39 49 2 3 0 0 0 39 55 1 0 0 0 0 40 50 2 3 0 0 0 40 56 1 0 0 0 0 41 46 2 3 0 0 0 41 57 1 0 0 0 0 42 47 2 3 0 0 0 42 58 1 0 0 0 0 43 52 1 0 0 0 0 43 59 2 0 0 0 0 44 60 2 0 0 0 0 44 61 1 0 0 0 0 45 48 2 3 0 0 0 45 51 1 0 0 0 0 45 62 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44558923
ChEMBL	CHEMBL507859
ZINC

Physicochemical Properties

Molecular Weight:	865.49
ALogP:	-4.1979
MLogP:	4.54
XLogP:	6.466
# Rotatable Bonds:	30
Polar Surface Area:	273.05
# H-Bond Aceptor:	15
# H-Bond Donor:	9
# Rings:	3
# Heavy Atoms:	62

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