NPASS Natural Product

Natural Product: NPC473105

Natural Product ID:	NPC473105
Common Name:	Isovoacristine
IUPAC Name:
Synonyms:	Isovoacristine
Molecular Formula:	C22H28N2O4
Standard InCHIKey:	XGWIRMWTCWJZPG-ZHBRIVESSA-N
Standard InCHI:	InChI=1S/C22H28N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,12-13,17,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,17+,20-,22+/m0/s1
Canonical SMILES:	COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@@H](O)C)CCc1c2[nH]c2c1ccc(c2)OC
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
NPO32495	tabernaemontana calcarea	Species	Apocynaceae	Eukaryota		Madagascar rainforest		PMID[12713407]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	>	25	ug/ml	16934977
NPT91	Cell Line	KB	Homo sapiens	IC50	=	18.8	ug/ml	DrugMatrix in vitro pharmacology data
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	9.6	ug/ml	17269825

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 NPC473105 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	269
0.1-0.2	1304
0.2-0.3	5075
0.3-0.4	7916
0.4-0.5	11560
0.5-0.6	2889
0.6-0.7	1488
0.7-0.8	351
0.8-0.85	22
0.85-0.9	10
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9387	High Similarity	NPC475720
0.9387	High Similarity	NPC474192
0.9275	High Similarity	NPC473041
0.9128	High Similarity	NPC475816
0.9014	High Similarity	NPC21638
0.8995	High Similarity	NPC330009
0.8932	High Similarity	NPC475910
0.8821	High Similarity	NPC96321
0.8802	High Similarity	NPC311906
0.8628	High Similarity	NPC81939
0.859	High Similarity	NPC475666
0.8551	High Similarity	NPC148183
0.8551	High Similarity	NPC469928
0.8551	High Similarity	NPC152768
0.8502	High Similarity	NPC329747
0.8404	Intermediate Similarity	NPC471304
0.8347	Intermediate Similarity	NPC471303
0.8333	Intermediate Similarity	NPC478078
0.8303	Intermediate Similarity	NPC469594
0.8257	Intermediate Similarity	NPC305984
0.8255	Intermediate Similarity	NPC478080
0.8213	Intermediate Similarity	NPC329982
0.8203	Intermediate Similarity	NPC469592
0.8203	Intermediate Similarity	NPC471080
0.8166	Intermediate Similarity	NPC470784
0.8155	Intermediate Similarity	NPC17437
0.8152	Intermediate Similarity	NPC329793
0.8122	Intermediate Similarity	NPC184680
0.8111	Intermediate Similarity	NPC87413
0.8087	Intermediate Similarity	NPC470785
0.8073	Intermediate Similarity	NPC264176
0.8068	Intermediate Similarity	NPC329858
0.806	Intermediate Similarity	NPC473540
0.8054	Intermediate Similarity	NPC303658
0.8027	Intermediate Similarity	NPC60621
0.8017	Intermediate Similarity	NPC477066
0.8009	Intermediate Similarity	NPC4687
0.7984	Intermediate Similarity	NPC315634
0.7984	Intermediate Similarity	NPC88923
0.7984	Intermediate Similarity	NPC100734
0.7983	Intermediate Similarity	NPC478082
0.7983	Intermediate Similarity	NPC478081
0.7983	Intermediate Similarity	NPC477067
0.7982	Intermediate Similarity	NPC472099
0.7981	Intermediate Similarity	NPC312870
0.7981	Intermediate Similarity	NPC199851
0.7981	Intermediate Similarity	NPC314333
0.7981	Intermediate Similarity	NPC294909
0.7981	Intermediate Similarity	NPC254240
0.7981	Intermediate Similarity	NPC128265
0.7925	Intermediate Similarity	NPC284685
0.7902	Intermediate Similarity	NPC174760
0.7895	Intermediate Similarity	NPC194740
0.789	Intermediate Similarity	NPC39679
0.7887	Intermediate Similarity	NPC306376
0.7873	Intermediate Similarity	NPC478074
0.785	Intermediate Similarity	NPC241024
0.7848	Intermediate Similarity	NPC169402
0.7844	Intermediate Similarity	NPC249583
0.7834	Intermediate Similarity	NPC87714
0.7828	Intermediate Similarity	NPC472098
0.7822	Intermediate Similarity	NPC150239
0.782	Intermediate Similarity	NPC55493
0.7819	Intermediate Similarity	NPC191489
0.7773	Intermediate Similarity	NPC469589
0.7769	Intermediate Similarity	NPC237901
0.7769	Intermediate Similarity	NPC195788
0.7758	Intermediate Similarity	NPC116238
0.7757	Intermediate Similarity	NPC70956
0.7757	Intermediate Similarity	NPC243834
0.7742	Intermediate Similarity	NPC162730
0.774	Intermediate Similarity	NPC84478
0.7739	Intermediate Similarity	NPC471762
0.7739	Intermediate Similarity	NPC66777
0.7739	Intermediate Similarity	NPC33949
0.7733	Intermediate Similarity	NPC247803
0.7723	Intermediate Similarity	NPC74969
0.7721	Intermediate Similarity	NPC52557
0.7717	Intermediate Similarity	NPC476106
0.7717	Intermediate Similarity	NPC472111
0.7679	Intermediate Similarity	NPC189661
0.7678	Intermediate Similarity	NPC196251
0.7678	Intermediate Similarity	NPC63199
0.7678	Intermediate Similarity	NPC111602
0.7678	Intermediate Similarity	NPC102338
0.7668	Intermediate Similarity	NPC310211
0.7668	Intermediate Similarity	NPC308137
0.7661	Intermediate Similarity	NPC474077
0.7661	Intermediate Similarity	NPC474116
0.7657	Intermediate Similarity	NPC469734
0.765	Intermediate Similarity	NPC79129
0.765	Intermediate Similarity	NPC249150
0.765	Intermediate Similarity	NPC313985
0.765	Intermediate Similarity	NPC195461
0.765	Intermediate Similarity	NPC49196
0.765	Intermediate Similarity	NPC81654
0.7647	Intermediate Similarity	NPC260909
0.7644	Intermediate Similarity	NPC3207
0.7639	Intermediate Similarity	NPC321592
0.7639	Intermediate Similarity	NPC54803
0.7637	Intermediate Similarity	NPC475844
0.7632	Intermediate Similarity	NPC198503
0.7629	Intermediate Similarity	NPC223409
0.7627	Intermediate Similarity	NPC474183
0.7621	Intermediate Similarity	NPC52254
0.7619	Intermediate Similarity	NPC261251
0.7617	Intermediate Similarity	NPC473187
0.7597	Intermediate Similarity	NPC260434
0.7597	Intermediate Similarity	NPC474688
0.7594	Intermediate Similarity	NPC175474
0.7591	Intermediate Similarity	NPC285558
0.7589	Intermediate Similarity	NPC475778
0.7586	Intermediate Similarity	NPC100547
0.758	Intermediate Similarity	NPC291535
0.758	Intermediate Similarity	NPC475112
0.758	Intermediate Similarity	NPC475085
0.7578	Intermediate Similarity	NPC234999
0.7577	Intermediate Similarity	NPC82070
0.7576	Intermediate Similarity	NPC319232
0.7576	Intermediate Similarity	NPC214142
0.7576	Intermediate Similarity	NPC24370
0.7572	Intermediate Similarity	NPC189079
0.7569	Intermediate Similarity	NPC249040
0.7565	Intermediate Similarity	NPC122436
0.7558	Intermediate Similarity	NPC50503
0.7558	Intermediate Similarity	NPC72211
0.7557	Intermediate Similarity	NPC300156
0.7554	Intermediate Similarity	NPC322135
0.7554	Intermediate Similarity	NPC95240
0.7551	Intermediate Similarity	NPC478083
0.7544	Intermediate Similarity	NPC193267
0.7544	Intermediate Similarity	NPC213530
0.7543	Intermediate Similarity	NPC118559
0.7543	Intermediate Similarity	NPC304307
0.7543	Intermediate Similarity	NPC124920
0.7543	Intermediate Similarity	NPC34580
0.7534	Intermediate Similarity	NPC469743
0.7532	Intermediate Similarity	NPC179287
0.7531	Intermediate Similarity	NPC133609
0.7521	Intermediate Similarity	NPC14288
0.75	Intermediate Similarity	NPC46561
0.75	Intermediate Similarity	NPC167860
0.75	Intermediate Similarity	NPC123976
0.75	Intermediate Similarity	NPC276517
0.7489	Intermediate Similarity	NPC475271
0.7488	Intermediate Similarity	NPC329688
0.7488	Intermediate Similarity	NPC189812
0.7478	Intermediate Similarity	NPC234078
0.7478	Intermediate Similarity	NPC221100
0.7477	Intermediate Similarity	NPC472112
0.7468	Intermediate Similarity	NPC110151
0.7467	Intermediate Similarity	NPC208084
0.7467	Intermediate Similarity	NPC74360
0.7467	Intermediate Similarity	NPC23294
0.7466	Intermediate Similarity	NPC476098
0.7465	Intermediate Similarity	NPC70259
0.7458	Intermediate Similarity	NPC284888
0.7455	Intermediate Similarity	NPC477160
0.7455	Intermediate Similarity	NPC232727
0.7447	Intermediate Similarity	NPC474701
0.7446	Intermediate Similarity	NPC280272
0.7444	Intermediate Similarity	NPC53344
0.7444	Intermediate Similarity	NPC193777
0.7436	Intermediate Similarity	NPC274640
0.7435	Intermediate Similarity	NPC128115
0.7434	Intermediate Similarity	NPC12344
0.7424	Intermediate Similarity	NPC184408
0.7422	Intermediate Similarity	NPC303951
0.7419	Intermediate Similarity	NPC205934
0.7419	Intermediate Similarity	NPC131017
0.7419	Intermediate Similarity	NPC43787
0.7412	Intermediate Similarity	NPC476114
0.7409	Intermediate Similarity	NPC214428
0.7407	Intermediate Similarity	NPC472113
0.7406	Intermediate Similarity	NPC101350
0.7406	Intermediate Similarity	NPC62069
0.7406	Intermediate Similarity	NPC131486
0.7403	Intermediate Similarity	NPC310118
0.7399	Intermediate Similarity	NPC45190
0.7399	Intermediate Similarity	NPC277350
0.7398	Intermediate Similarity	NPC244543
0.7395	Intermediate Similarity	NPC477549
0.7387	Intermediate Similarity	NPC134848
0.7387	Intermediate Similarity	NPC162484
0.7387	Intermediate Similarity	NPC223427
0.7385	Intermediate Similarity	NPC245916
0.7384	Intermediate Similarity	NPC323752
0.7384	Intermediate Similarity	NPC323198
0.7383	Intermediate Similarity	NPC472323
0.7382	Intermediate Similarity	NPC473449
0.7381	Intermediate Similarity	NPC72980
0.7376	Intermediate Similarity	NPC267423
0.7376	Intermediate Similarity	NPC476044
0.7371	Intermediate Similarity	NPC220851
0.7371	Intermediate Similarity	NPC144452
0.7368	Intermediate Similarity	NPC303374
0.7366	Intermediate Similarity	NPC321428
0.7364	Intermediate Similarity	NPC235685
0.7364	Intermediate Similarity	NPC6786
0.7358	Intermediate Similarity	NPC19679

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473105 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	568
0.2-0.3	850
0.3-0.4	1351
0.4-0.5	2461
0.5-0.6	2614
0.6-0.7	985
0.7-0.8	145
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8155	Intermediate Similarity	NPD8358	Approved
0.8033	Intermediate Similarity	NPD8363	Approved
0.8033	Intermediate Similarity	NPD8364	Approved
0.8019	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.7984	Intermediate Similarity	NPD7803	Approved
0.7981	Intermediate Similarity	NPD4499	Approved
0.7981	Intermediate Similarity	NPD4500	Approved
0.7981	Intermediate Similarity	NPD4501	Approved
0.7967	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD7956	Approved
0.7925	Intermediate Similarity	NPD7955	Approved
0.7819	Intermediate Similarity	NPD7708	Approved
0.7769	Intermediate Similarity	NPD8467	Approved
0.7769	Intermediate Similarity	NPD8466	Approved
0.7769	Intermediate Similarity	NPD8465	Approved
0.7753	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD5632	Approved
0.765	Intermediate Similarity	NPD4601	Approved
0.765	Intermediate Similarity	NPD4600	Approved
0.7647	Intermediate Similarity	NPD8459	Approved
0.7647	Intermediate Similarity	NPD8460	Approved
0.7647	Intermediate Similarity	NPD8426	Approved
0.7647	Intermediate Similarity	NPD5658	Approved
0.7647	Intermediate Similarity	NPD8425	Approved
0.7639	Intermediate Similarity	NPD4885	Approved
0.7636	Intermediate Similarity	NPD3003	Approved
0.7628	Intermediate Similarity	NPD8429	Approved
0.7628	Intermediate Similarity	NPD8428	Approved
0.7628	Intermediate Similarity	NPD8427	Approved
0.7562	Intermediate Similarity	NPD5482	Discontinued
0.7546	Intermediate Similarity	NPD5512	Phase 3
0.7532	Intermediate Similarity	NPD4373	Phase 2
0.7523	Intermediate Similarity	NPD1768	Approved
0.7522	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7521	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7521	Intermediate Similarity	NPD6962	Phase 2
0.751	Intermediate Similarity	NPD8359	Phase 2
0.749	Intermediate Similarity	NPD7417	Discontinued
0.7479	Intermediate Similarity	NPD4952	Phase 3
0.7468	Intermediate Similarity	NPD3006	Discontinued
0.7458	Intermediate Similarity	NPD6517	Phase 3
0.7458	Intermediate Similarity	NPD7558	Phase 2
0.7448	Intermediate Similarity	NPD8016	Phase 3
0.7448	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD6160	Clinical (unspecified phase)
0.7445	Intermediate Similarity	NPD5902	Approved
0.7445	Intermediate Similarity	NPD5903	Approved
0.7432	Intermediate Similarity	NPD3946	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7411	Intermediate Similarity	NPD2916	Discontinued
0.7407	Intermediate Similarity	NPD6276	Discontinued
0.7393	Intermediate Similarity	NPD3259	Approved
0.7391	Intermediate Similarity	NPD7194	Discontinued
0.7368	Intermediate Similarity	NPD5293	Phase 2
0.7357	Intermediate Similarity	NPD6657	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD7069	Discontinued
0.7352	Intermediate Similarity	NPD5003	Discontinued
0.7339	Intermediate Similarity	NPD8255	Phase 2
0.7331	Intermediate Similarity	NPD8489	Phase 1
0.7318	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD6770	Approved
0.7314	Intermediate Similarity	NPD6716	Phase 1
0.7313	Intermediate Similarity	NPD6567	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD4502	Phase 2
0.7309	Intermediate Similarity	NPD8091	Phase 3
0.7306	Intermediate Similarity	NPD6550	Discontinued
0.7304	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD4506	Discontinued
0.7289	Intermediate Similarity	NPD5429	Discontinued
0.7289	Intermediate Similarity	NPD1392	Approved
0.7277	Intermediate Similarity	NPD4034	Approved
0.7277	Intermediate Similarity	NPD32	Approved
0.7277	Intermediate Similarity	NPD4122	Approved
0.7277	Intermediate Similarity	NPD4035	Approved
0.7277	Intermediate Similarity	NPD4038	Approved
0.7277	Intermediate Similarity	NPD7426	Phase 1
0.7277	Intermediate Similarity	NPD4036	Approved
0.7277	Intermediate Similarity	NPD4039	Approved
0.7277	Intermediate Similarity	NPD4037	Approved
0.7277	Intermediate Similarity	NPD4033	Approved
0.7277	Intermediate Similarity	NPD31	Approved
0.7273	Intermediate Similarity	NPD6985	Discontinued
0.7273	Intermediate Similarity	NPD6790	Phase 1
0.7273	Intermediate Similarity	NPD5450	Discontinued
0.7261	Intermediate Similarity	NPD3389	Approved
0.7261	Intermediate Similarity	NPD3394	Approved
0.7261	Intermediate Similarity	NPD3393	Approved
0.726	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD4418	Discontinued
0.7257	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD4396	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD6220	Phase 3
0.7237	Intermediate Similarity	NPD7470	Discontinued
0.7231	Intermediate Similarity	NPD7025	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD1038	Approved
0.7212	Intermediate Similarity	NPD7452	Approved
0.7212	Intermediate Similarity	NPD7453	Approved
0.721	Intermediate Similarity	NPD6242	Discontinued
0.7198	Intermediate Similarity	NPD7878	Phase 2
0.7189	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD2509	Approved
0.7181	Intermediate Similarity	NPD2510	Approved
0.7177	Intermediate Similarity	NPD6503	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD484	Approved
0.7173	Intermediate Similarity	NPD7268	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD7994	Phase 2
0.7168	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD53	Approved
0.7162	Intermediate Similarity	NPD7778	Approved
0.7162	Intermediate Similarity	NPD5416	Discontinued
0.7162	Intermediate Similarity	NPD7777	Approved
0.7156	Intermediate Similarity	NPD2565	Phase 2
0.7156	Intermediate Similarity	NPD2564	Approved
0.7143	Intermediate Similarity	NPD5014	Discontinued
0.7137	Intermediate Similarity	NPD7222	Phase 2
0.7124	Intermediate Similarity	NPD7395	Discontinued
0.7124	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD5612	Discontinued
0.7107	Intermediate Similarity	NPD7853	Phase 2
0.7095	Intermediate Similarity	NPD6741	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD7174	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD5488	Discontinued
0.7083	Intermediate Similarity	NPD7284	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD6176	Phase 1
0.7078	Intermediate Similarity	NPD5805	Approved
0.707	Intermediate Similarity	NPD4203	Approved
0.707	Intermediate Similarity	NPD4204	Approved
0.7066	Intermediate Similarity	NPD6963	Approved
0.7066	Intermediate Similarity	NPD6964	Approved
0.7059	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD7796	Approved
0.7054	Intermediate Similarity	NPD7797	Approved
0.7051	Intermediate Similarity	NPD3354	Phase 2
0.7048	Intermediate Similarity	NPD5901	Discontinued
0.7042	Intermediate Similarity	NPD7589	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD6376	Discontinued
0.7027	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD7571	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD6494	Phase 2
0.7021	Intermediate Similarity	NPD3258	Approved
0.7018	Intermediate Similarity	NPD8403	Phase 1
0.7012	Intermediate Similarity	NPD7859	Phase 2
0.7009	Intermediate Similarity	NPD6641	Approved
0.7009	Intermediate Similarity	NPD6642	Approved
0.7004	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7710	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8101	Phase 3
0.6984	Remote Similarity	NPD8463	Approved
0.6978	Remote Similarity	NPD2175	Phase 3
0.6978	Remote Similarity	NPD2176	Approved
0.6978	Remote Similarity	NPD2177	Approved
0.6975	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD7548	Discontinued
0.6974	Remote Similarity	NPD4795	Phase 2
0.697	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD7948	Phase 1
0.6959	Remote Similarity	NPD2095	Phase 2
0.6959	Remote Similarity	NPD2094	Phase 2
0.6959	Remote Similarity	NPD2092	Phase 2
0.6951	Remote Similarity	NPD6590	Discontinued
0.694	Remote Similarity	NPD5066	Phase 2
0.694	Remote Similarity	NPD5067	Phase 2
0.6939	Remote Similarity	NPD4368	Phase 2
0.6937	Remote Similarity	NPD6569	Phase 2
0.6927	Remote Similarity	NPD2091	Phase 2
0.6927	Remote Similarity	NPD2096	Phase 2
0.6923	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4897	Phase 2
0.692	Remote Similarity	NPD5070	Clinical (unspecified phase)
0.692	Remote Similarity	NPD5930	Phase 3
0.6917	Remote Similarity	NPD7603	Discontinued
0.6914	Remote Similarity	NPD6531	Approved
0.6914	Remote Similarity	NPD6530	Approved
0.6909	Remote Similarity	NPD4948	Discontinued
0.6909	Remote Similarity	NPD2383	Phase 1
0.6907	Remote Similarity	NPD8109	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD802	Phase 2
0.6901	Remote Similarity	NPD5479	Discontinued
0.6895	Remote Similarity	NPD4889	Approved
0.6892	Remote Similarity	NPD8102	Discontinued
0.6891	Remote Similarity	NPD5147	Discontinued
0.6887	Remote Similarity	NPD2844	Phase 3
0.6881	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.688	Remote Similarity	NPD3795	Approved
0.688	Remote Similarity	NPD8100	Phase 3
0.688	Remote Similarity	NPD3794	Approved
0.6878	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD3402	Phase 1
0.6875	Remote Similarity	NPD4602	Approved
0.6875	Remote Similarity	NPD6491	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3925	Approved
0.6872	Remote Similarity	NPD1740	Approved
0.6872	Remote Similarity	NPD1739	Approved
0.687	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.687	Remote Similarity	NPD5530	Phase 1
0.6867	Remote Similarity	NPD5939	Approved

Structure

NPC473105 OpenBabel07101718182D 28 32 0 0 1 0 0 0 0 0999 V2000 1.4652 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -1.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8215 -1.1307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5935 -2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -1.3672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9183 -2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -0.9517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4635 -3.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -1.6800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9984 -2.4191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4207 -2.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -3.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -2.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -4.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 24 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 1 1 6 0 0 0 12 25 1 0 0 0 0 13 8 1 6 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 12 1 1 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 1 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	12304498
ChEMBL	CHEMBL360973
ZINC

Physicochemical Properties

Molecular Weight:	384.20
ALogP:	-1.2772
MLogP:	3.22
XLogP:	2.045
# Rotatable Bonds:	8
Polar Surface Area:	74.79
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	28

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