NPASS Natural Product

Natural Product: NPC97388

Natural Product ID:	NPC97388
Common Name:	Nodulisporic Acid D1
IUPAC Name:
Synonyms:	Nodulisporic Acid D1
Molecular Formula:	C38H49NO5
Standard InCHIKey:	NEINCGYMLGLOMN-GXZGSLQHSA-N
Standard InCHI:	InChI=1S/C38H49NO5/c1-20(32(40)41)13-23-18-36(7)30-10-9-22-16-26-25-17-24-21(14-28-27(24)19-33(2,3)44-34(28,4)5)15-29(25)39-31(26)37(22,8)35(30,6)11-12-38(36,42)43-23/h13,15,17,19,22-23,28,30,39,42H,9-12,14,16,18H2,1-8H3,(H,40,41)/b20-13+/t22-,23+,28-,30+,35-,36-,37+,38-/m0/s1
Canonical SMILES:	C/C(=C[C@@H]1C[C@@]2([C@](O1)(O)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cc1c(c3)C[C@H]2C1=CC(OC2(C)C)(C)C)C)C)/C(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32628	nodulisporium	Genus	Xylariaceae	Eukaryota				PMID[15387649]

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	>	10000	nM	16643031

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 NPC97388 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	265
0.1-0.2	1224
0.2-0.3	2877
0.3-0.4	12519
0.4-0.5	10896
0.5-0.6	2104
0.6-0.7	890
0.7-0.8	78
0.8-0.85	15
0.85-0.9	8
0.9-0.95	10
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9947	High Similarity	NPC473547
0.9635	High Similarity	NPC250129
0.9583	High Similarity	NPC475165
0.9394	High Similarity	NPC475476
0.9394	High Similarity	NPC242446
0.9375	High Similarity	NPC187456
0.9215	High Similarity	NPC475151
0.9133	High Similarity	NPC284102
0.9118	High Similarity	NPC79107
0.9118	High Similarity	NPC475424
0.911	High Similarity	NPC473747
0.9095	High Similarity	NPC160527
0.9095	High Similarity	NPC473650
0.8942	High Similarity	NPC282033
0.8714	High Similarity	NPC471634
0.8714	High Similarity	NPC473806
0.8689	High Similarity	NPC61813
0.8646	High Similarity	NPC206967
0.8571	High Similarity	NPC94541
0.8571	High Similarity	NPC470843
0.8531	High Similarity	NPC183426
0.8454	Intermediate Similarity	NPC96131
0.8429	Intermediate Similarity	NPC41318
0.8429	Intermediate Similarity	NPC469312
0.8402	Intermediate Similarity	NPC34271
0.8358	Intermediate Similarity	NPC123019
0.8272	Intermediate Similarity	NPC6093
0.8263	Intermediate Similarity	NPC245756
0.8261	Intermediate Similarity	NPC235900
0.8229	Intermediate Similarity	NPC198339
0.8182	Intermediate Similarity	NPC471284
0.8103	Intermediate Similarity	NPC165201
0.8071	Intermediate Similarity	NPC119700
0.801	Intermediate Similarity	NPC85066
0.801	Intermediate Similarity	NPC181502
0.8	Intermediate Similarity	NPC311451
0.7971	Intermediate Similarity	NPC18661
0.7969	Intermediate Similarity	NPC97525
0.7937	Intermediate Similarity	NPC473565
0.7937	Intermediate Similarity	NPC278540
0.7902	Intermediate Similarity	NPC471583
0.7902	Intermediate Similarity	NPC471782
0.7882	Intermediate Similarity	NPC231342
0.7817	Intermediate Similarity	NPC302191
0.7767	Intermediate Similarity	NPC32200
0.7761	Intermediate Similarity	NPC46413
0.7682	Intermediate Similarity	NPC131273
0.7682	Intermediate Similarity	NPC473441
0.7662	Intermediate Similarity	NPC99428
0.7641	Intermediate Similarity	NPC126492
0.7621	Intermediate Similarity	NPC205403
0.758	Intermediate Similarity	NPC470874
0.7538	Intermediate Similarity	NPC154293
0.7523	Intermediate Similarity	NPC235885
0.7477	Intermediate Similarity	NPC470280
0.7455	Intermediate Similarity	NPC470873
0.7454	Intermediate Similarity	NPC204303
0.7453	Intermediate Similarity	NPC477135
0.7438	Intermediate Similarity	NPC476319
0.7363	Intermediate Similarity	NPC270009
0.7337	Intermediate Similarity	NPC34508
0.7309	Intermediate Similarity	NPC2395
0.7301	Intermediate Similarity	NPC249342
0.7269	Intermediate Similarity	NPC474905
0.7268	Intermediate Similarity	NPC280290
0.7257	Intermediate Similarity	NPC472762
0.7241	Intermediate Similarity	NPC300688
0.724	Intermediate Similarity	NPC203614
0.724	Intermediate Similarity	NPC204491
0.7216	Intermediate Similarity	NPC184476
0.7208	Intermediate Similarity	NPC472587
0.7182	Intermediate Similarity	NPC475778
0.7171	Intermediate Similarity	NPC19679
0.7169	Intermediate Similarity	NPC234999
0.7156	Intermediate Similarity	NPC61637
0.715	Intermediate Similarity	NPC280548
0.7149	Intermediate Similarity	NPC57690
0.713	Intermediate Similarity	NPC477531
0.713	Intermediate Similarity	NPC474701
0.713	Intermediate Similarity	NPC476115
0.7122	Intermediate Similarity	NPC192270
0.7118	Intermediate Similarity	NPC252251
0.7101	Intermediate Similarity	NPC473189
0.7093	Intermediate Similarity	NPC147446
0.7093	Intermediate Similarity	NPC51388
0.7091	Intermediate Similarity	NPC475422
0.7087	Intermediate Similarity	NPC209174
0.7087	Intermediate Similarity	NPC472444
0.708	Intermediate Similarity	NPC280799
0.7078	Intermediate Similarity	NPC127677
0.7078	Intermediate Similarity	NPC258062
0.7067	Intermediate Similarity	NPC160381
0.7064	Intermediate Similarity	NPC476106
0.7061	Intermediate Similarity	NPC141428
0.7059	Intermediate Similarity	NPC151939
0.7051	Intermediate Similarity	NPC98715
0.7043	Intermediate Similarity	NPC274640
0.7035	Intermediate Similarity	NPC8104
0.7034	Intermediate Similarity	NPC475844
0.7032	Intermediate Similarity	NPC46225
0.7032	Intermediate Similarity	NPC225821
0.7027	Intermediate Similarity	NPC87856
0.7027	Intermediate Similarity	NPC151976
0.7024	Intermediate Similarity	NPC472443
0.7023	Intermediate Similarity	NPC476175
0.7021	Intermediate Similarity	NPC188239
0.702	Intermediate Similarity	NPC473320
0.7018	Intermediate Similarity	NPC266192
0.7014	Intermediate Similarity	NPC126066
0.7009	Intermediate Similarity	NPC132211
0.7005	Intermediate Similarity	NPC193761
0.7005	Intermediate Similarity	NPC137589
0.7004	Intermediate Similarity	NPC477532
0.7	Intermediate Similarity	NPC87755
0.6996	Remote Similarity	NPC267965
0.6991	Remote Similarity	NPC81654
0.6991	Remote Similarity	NPC313985
0.6991	Remote Similarity	NPC49196
0.6991	Remote Similarity	NPC79129
0.6991	Remote Similarity	NPC249150
0.6991	Remote Similarity	NPC195461
0.6983	Remote Similarity	NPC290529
0.6982	Remote Similarity	NPC9894
0.6977	Remote Similarity	NPC477044
0.6977	Remote Similarity	NPC477041
0.6968	Remote Similarity	NPC477548
0.6967	Remote Similarity	NPC469497
0.6967	Remote Similarity	NPC106833
0.6959	Remote Similarity	NPC124005
0.6959	Remote Similarity	NPC300183
0.6957	Remote Similarity	NPC267926
0.6951	Remote Similarity	NPC48353
0.6947	Remote Similarity	NPC82070
0.6946	Remote Similarity	NPC6982
0.6944	Remote Similarity	NPC477045
0.6942	Remote Similarity	NPC213468
0.6941	Remote Similarity	NPC477043
0.6927	Remote Similarity	NPC288785
0.6923	Remote Similarity	NPC70155
0.6923	Remote Similarity	NPC39679
0.6919	Remote Similarity	NPC246700
0.6919	Remote Similarity	NPC128751
0.6916	Remote Similarity	NPC195314
0.6912	Remote Similarity	NPC214428
0.691	Remote Similarity	NPC474688
0.6904	Remote Similarity	NPC38736
0.69	Remote Similarity	NPC16667
0.6898	Remote Similarity	NPC50503
0.6893	Remote Similarity	NPC293472
0.6892	Remote Similarity	NPC271862
0.6891	Remote Similarity	NPC37473
0.6883	Remote Similarity	NPC202503
0.6881	Remote Similarity	NPC470509
0.6881	Remote Similarity	NPC267423
0.6878	Remote Similarity	NPC472586
0.6878	Remote Similarity	NPC193777
0.6875	Remote Similarity	NPC473180
0.687	Remote Similarity	NPC475271
0.6858	Remote Similarity	NPC476114
0.6856	Remote Similarity	NPC129042
0.6852	Remote Similarity	NPC153042
0.6849	Remote Similarity	NPC475112
0.6849	Remote Similarity	NPC475085
0.6849	Remote Similarity	NPC291535
0.6847	Remote Similarity	NPC201700
0.6844	Remote Similarity	NPC31700
0.6842	Remote Similarity	NPC52254
0.6835	Remote Similarity	NPC6786
0.6833	Remote Similarity	NPC277350
0.6832	Remote Similarity	NPC470508
0.683	Remote Similarity	NPC87413
0.6828	Remote Similarity	NPC293151
0.6828	Remote Similarity	NPC314552
0.6826	Remote Similarity	NPC144452
0.6822	Remote Similarity	NPC55493
0.6818	Remote Similarity	NPC473389
0.6818	Remote Similarity	NPC471458
0.6816	Remote Similarity	NPC469743
0.6816	Remote Similarity	NPC201697
0.6814	Remote Similarity	NPC118228
0.681	Remote Similarity	NPC112547
0.6808	Remote Similarity	NPC95783
0.6806	Remote Similarity	NPC11445
0.6804	Remote Similarity	NPC476044
0.6802	Remote Similarity	NPC477065
0.68	Remote Similarity	NPC67056
0.6792	Remote Similarity	NPC473177
0.6789	Remote Similarity	NPC241024
0.6786	Remote Similarity	NPC199667
0.6784	Remote Similarity	NPC3207
0.6782	Remote Similarity	NPC271734
0.6779	Remote Similarity	NPC176199
0.6779	Remote Similarity	NPC215795
0.6777	Remote Similarity	NPC199259
0.6774	Remote Similarity	NPC232130
0.6774	Remote Similarity	NPC243834
0.6774	Remote Similarity	NPC70956
0.6773	Remote Similarity	NPC162730
0.6773	Remote Similarity	NPC474116
0.677	Remote Similarity	NPC475602

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97388 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	204
0.1-0.2	615
0.2-0.3	761
0.3-0.4	1830
0.4-0.5	3646
0.5-0.6	1654
0.6-0.7	444
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7477	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD6630	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7957	Phase 1
0.7205	Intermediate Similarity	NPD7688	Phase 1
0.72	Intermediate Similarity	NPD6995	Phase 1
0.7089	Intermediate Similarity	NPD5003	Discontinued
0.6991	Remote Similarity	NPD4600	Approved
0.6991	Remote Similarity	NPD4601	Approved
0.6972	Remote Similarity	NPD2920	Discontinued
0.6968	Remote Similarity	NPD5835	Phase 3
0.6968	Remote Similarity	NPD5834	Phase 3
0.6941	Remote Similarity	NPD8282	Approved
0.6941	Remote Similarity	NPD56	Approved
0.6941	Remote Similarity	NPD8283	Approved
0.6923	Remote Similarity	NPD8423	Phase 2
0.6923	Remote Similarity	NPD8399	Phase 1
0.6915	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD2564	Approved
0.6887	Remote Similarity	NPD2565	Phase 2
0.6828	Remote Similarity	NPD5164	Discontinued
0.6818	Remote Similarity	NPD6176	Phase 1
0.6814	Remote Similarity	NPD7707	Approved
0.6814	Remote Similarity	NPD1325	Approved
0.6814	Remote Similarity	NPD1326	Approved
0.6808	Remote Similarity	NPD6281	Approved
0.6795	Remote Similarity	NPD7824	Approved
0.6792	Remote Similarity	NPD8431	Approved
0.6789	Remote Similarity	NPD6248	Phase 2
0.6789	Remote Similarity	NPD6249	Phase 2
0.6787	Remote Similarity	NPD5901	Discontinued
0.6784	Remote Similarity	NPD8160	Phase 2
0.6776	Remote Similarity	NPD5913	Phase 3
0.6776	Remote Similarity	NPD5912	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7233	Approved
0.6761	Remote Similarity	NPD7234	Approved
0.6753	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD7946	Pre-registration
0.6727	Remote Similarity	NPD4511	Phase 1
0.6726	Remote Similarity	NPD5429	Discontinued
0.6712	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD7731	Approved
0.6709	Remote Similarity	NPD6978	Phase 2
0.6709	Remote Similarity	NPD7730	Approved
0.6709	Remote Similarity	NPD6977	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD4076	Approved
0.6699	Remote Similarity	NPD4079	Approved
0.6695	Remote Similarity	NPD7271	Approved
0.6695	Remote Similarity	NPD6976	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD8363	Approved
0.6693	Remote Similarity	NPD8364	Approved
0.6683	Remote Similarity	NPD2844	Phase 3
0.6682	Remote Similarity	NPD6479	Discontinued
0.6682	Remote Similarity	NPD4501	Approved
0.6682	Remote Similarity	NPD4334	Discontinued
0.6682	Remote Similarity	NPD4500	Approved
0.6682	Remote Similarity	NPD7010	Phase 3
0.6681	Remote Similarity	NPD7470	Discontinued
0.6667	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8072	Approved
0.6653	Remote Similarity	NPD7770	Phase 3
0.6652	Remote Similarity	NPD7395	Discontinued
0.6652	Remote Similarity	NPD7716	Approved
0.6652	Remote Similarity	NPD7454	Approved
0.6652	Remote Similarity	NPD7717	Approved
0.6652	Remote Similarity	NPD7455	Approved
0.6651	Remote Similarity	NPD2144	Approved
0.6651	Remote Similarity	NPD3506	Approved
0.6651	Remote Similarity	NPD4499	Approved
0.6651	Remote Similarity	NPD3505	Approved
0.6641	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD7789	Approved
0.6639	Remote Similarity	NPD7790	Approved
0.6639	Remote Similarity	NPD7953	Approved
0.6639	Remote Similarity	NPD7950	Approved
0.6639	Remote Similarity	NPD7951	Approved
0.6639	Remote Similarity	NPD7952	Approved
0.6639	Remote Similarity	NPD7791	Approved
0.6638	Remote Similarity	NPD5506	Approved
0.6638	Remote Similarity	NPD5507	Approved
0.6636	Remote Similarity	NPD3800	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD3038	Discontinued
0.6623	Remote Similarity	NPD6455	Phase 3
0.6622	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6622	Remote Similarity	NPD2510	Approved
0.6622	Remote Similarity	NPD2509	Approved
0.6622	Remote Similarity	NPD8073	Approved
0.662	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.661	Remote Similarity	NPD7780	Approved
0.661	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.661	Remote Similarity	NPD7781	Approved
0.6607	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD8427	Approved
0.6602	Remote Similarity	NPD5021	Discontinued
0.6602	Remote Similarity	NPD8466	Approved
0.6602	Remote Similarity	NPD8428	Approved
0.6602	Remote Similarity	NPD8467	Approved
0.6602	Remote Similarity	NPD8429	Approved
0.6602	Remote Similarity	NPD8465	Approved
0.6595	Remote Similarity	NPD6717	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD7941	Phase 3
0.6592	Remote Similarity	NPD5487	Phase 1
0.659	Remote Similarity	NPD4315	Phase 2
0.6583	Remote Similarity	NPD4463	Approved
0.6583	Remote Similarity	NPD4462	Approved
0.657	Remote Similarity	NPD7474	Suspended
0.6565	Remote Similarity	NPD7218	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD8395	Approved
0.6561	Remote Similarity	NPD8396	Approved
0.655	Remote Similarity	NPD8094	Discontinued
0.6545	Remote Similarity	NPD6206	Phase 1
0.6545	Remote Similarity	NPD8358	Approved
0.654	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.654	Remote Similarity	NPD8386	Phase 2
0.6537	Remote Similarity	NPD6635	Approved
0.6535	Remote Similarity	NPD5939	Approved
0.6535	Remote Similarity	NPD5936	Approved
0.6532	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD7921	Approved
0.653	Remote Similarity	NPD6491	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD1534	Approved
0.6526	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD5104	Approved
0.6516	Remote Similarity	NPD6261	Phase 3
0.6507	Remote Similarity	NPD7418	Discontinued
0.6507	Remote Similarity	NPD4112	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD8093	Discontinued
0.6502	Remote Similarity	NPD8459	Approved
0.6502	Remote Similarity	NPD8460	Approved
0.6502	Remote Similarity	NPD8425	Approved
0.6502	Remote Similarity	NPD8426	Approved
0.6498	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD5254	Discontinued
0.6494	Remote Similarity	NPD3389	Approved
0.6494	Remote Similarity	NPD3394	Approved
0.6494	Remote Similarity	NPD3393	Approved
0.6492	Remote Similarity	NPD7769	Phase 3
0.6489	Remote Similarity	NPD6138	Clinical (unspecified phase)
0.648	Remote Similarity	NPD1592	Phase 3
0.6478	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.646	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.645	Remote Similarity	NPD4897	Phase 2
0.645	Remote Similarity	NPD7073	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD5596	Phase 2
0.6447	Remote Similarity	NPD4506	Discontinued
0.6446	Remote Similarity	NPD5891	Approved
0.6445	Remote Similarity	NPD6375	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD7778	Approved
0.6441	Remote Similarity	NPD7777	Approved
0.6441	Remote Similarity	NPD53	Approved
0.6438	Remote Similarity	NPD7878	Phase 2
0.6435	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6435	Remote Similarity	NPD5444	Phase 1
0.6432	Remote Similarity	NPD5897	Approved
0.6432	Remote Similarity	NPD8322	Phase 2
0.6432	Remote Similarity	NPD5898	Approved
0.6432	Remote Similarity	NPD5899	Approved
0.6429	Remote Similarity	NPD6182	Approved
0.6429	Remote Similarity	NPD7934	Discovery
0.6429	Remote Similarity	NPD43	Approved
0.6429	Remote Similarity	NPD7931	Approved
0.6429	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7932	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7933	Approved
0.6429	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD5512	Phase 3
0.6419	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6418	Remote Similarity	NPD3833	Phase 3
0.6418	Remote Similarity	NPD3835	Phase 3
0.6416	Remote Similarity	NPD8098	Approved
0.6416	Remote Similarity	NPD6987	Phase 1
0.641	Remote Similarity	NPD6770	Approved
0.6407	Remote Similarity	NPD7277	Approved
0.6407	Remote Similarity	NPD7276	Approved
0.6406	Remote Similarity	NPD4948	Discontinued
0.6404	Remote Similarity	NPD6376	Discontinued
0.6402	Remote Similarity	NPD7767	Approved
0.64	Remote Similarity	NPD7187	Phase 2
0.6396	Remote Similarity	NPD7948	Phase 1
0.6389	Remote Similarity	NPD5075	Discontinued
0.6389	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD3417	Phase 1
0.6378	Remote Similarity	NPD7955	Approved
0.6378	Remote Similarity	NPD7956	Approved
0.6372	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD4075	Phase 2
0.6368	Remote Similarity	NPD8109	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD7889	Clinical (unspecified phase)
0.6367	Remote Similarity	NPD8016	Phase 3
0.6367	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7069	Discontinued
0.6364	Remote Similarity	NPD4638	Approved
0.6364	Remote Similarity	NPD4640	Approved

Structure

NPC97388 OpenBabel07101719252D 44 51 0 0 1 0 0 0 0 0999 V2000 1.5573 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7222 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8262 -4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2088 -0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0023 -1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -2.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5544 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7723 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7723 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9533 -3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6216 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -2.7550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5765 -0.7935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6216 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 -2.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5544 -2.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1309 -1.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9229 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -1.7742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4136 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9287 -3.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1063 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -1.2838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9328 -1.2838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4809 -1.7742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9328 -0.3031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9901 -0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 0.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -0.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 0.5929 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 -10.5052 -2.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 38 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 27 2 0 0 0 0 19 33 1 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 22 37 1 1 0 0 0 23 13 1 6 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 31 2 0 0 0 0 27 28 1 0 0 0 0 28 14 1 1 0 0 0 28 34 1 0 0 0 0 29 39 1 0 0 0 0 30 35 1 6 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 39 1 0 0 0 0 32 40 2 0 0 0 0 32 41 1 0 0 0 0 33 44 1 0 0 0 0 34 44 1 0 0 0 0 35 37 1 1 0 0 0 36 38 1 6 0 0 0 37 8 1 1 0 0 0 38 42 1 1 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11753691
ChEMBL	CHEMBL451879
ZINC

Physicochemical Properties

Molecular Weight:	599.36
ALogP:	2.2512
MLogP:	4.98
XLogP:	6.995
# Rotatable Bonds:	12
Polar Surface Area:	91.78
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	8
# Heavy Atoms:	44

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