NPASS Natural Product

Natural Product: NPC470549

Natural Product ID:	NPC470549
Common Name:	(2S)-2-[3-(Cyanomethyl)-4-Methoxy-1H-Indol-7-Yl]-2-(1H-Indol-3-Yl)Acetonitrile
IUPAC Name:	(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(1H-indol-3-yl)acetonitrile
Synonyms:
Molecular Formula:	C21H16N4O
Standard InCHIKey:	VFCSQPLDMATYSC-MRXNPFEDSA-N
Standard InCHI:	InChI=1S/C21H16N4O/c1-26-19-7-6-15(21-20(19)13(8-9-22)11-25-21)16(10-23)17-12-24-18-5-3-2-4-14(17)18/h2-7,11-12,16,24-25H,8H2,1H3/t16-/m1/s1
Canonical SMILES:	N#C[C@@H](c1c[nH]c2c1cccc2)c1ccc(c2c1[nH]cc2CC#N)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
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	Roots	Anhui, China		PMID[22694318]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3700	nM	4020828

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 NPC470549 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	569
0.1-0.2	3214
0.2-0.3	9436
0.3-0.4	7600
0.4-0.5	6732
0.5-0.6	1859
0.6-0.7	1064
0.7-0.8	357
0.8-0.85	51
0.85-0.9	4
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9948	High Similarity	NPC170114
0.9184	High Similarity	NPC11464
0.9105	High Similarity	NPC13880
0.8929	High Similarity	NPC285558
0.868	High Similarity	NPC232727
0.8614	High Similarity	NPC123976
0.8614	High Similarity	NPC167860
0.8454	Intermediate Similarity	NPC76748
0.841	Intermediate Similarity	NPC92111
0.8402	Intermediate Similarity	NPC296527
0.839	Intermediate Similarity	NPC208284
0.8385	Intermediate Similarity	NPC84478
0.8384	Intermediate Similarity	NPC70956
0.8384	Intermediate Similarity	NPC243834
0.8381	Intermediate Similarity	NPC310118
0.8376	Intermediate Similarity	NPC131017
0.8373	Intermediate Similarity	NPC213530
0.8373	Intermediate Similarity	NPC193267
0.835	Intermediate Similarity	NPC329747
0.835	Intermediate Similarity	NPC121772
0.8342	Intermediate Similarity	NPC72211
0.8333	Intermediate Similarity	NPC70259
0.8333	Intermediate Similarity	NPC477533
0.8325	Intermediate Similarity	NPC307963
0.8283	Intermediate Similarity	NPC43787
0.8283	Intermediate Similarity	NPC205934
0.8271	Intermediate Similarity	NPC473185
0.8259	Intermediate Similarity	NPC176538
0.8227	Intermediate Similarity	NPC162484
0.8224	Intermediate Similarity	NPC227908
0.8218	Intermediate Similarity	NPC476044
0.8186	Intermediate Similarity	NPC110151
0.8173	Intermediate Similarity	NPC316981
0.8163	Intermediate Similarity	NPC46580
0.816	Intermediate Similarity	NPC86078
0.8157	Intermediate Similarity	NPC475253
0.815	Intermediate Similarity	NPC251090
0.8134	Intermediate Similarity	NPC266931
0.8128	Intermediate Similarity	NPC267423
0.8122	Intermediate Similarity	NPC477532
0.8113	Intermediate Similarity	NPC473179
0.8107	Intermediate Similarity	NPC193777
0.81	Intermediate Similarity	NPC101350
0.81	Intermediate Similarity	NPC11408
0.8088	Intermediate Similarity	NPC475112
0.8088	Intermediate Similarity	NPC291535
0.8088	Intermediate Similarity	NPC475085
0.8086	Intermediate Similarity	NPC94157
0.8079	Intermediate Similarity	NPC19872
0.8065	Intermediate Similarity	NPC314954
0.8054	Intermediate Similarity	NPC235685
0.805	Intermediate Similarity	NPC106937
0.8037	Intermediate Similarity	NPC101543
0.8037	Intermediate Similarity	NPC469554
0.8037	Intermediate Similarity	NPC60621
0.8027	Intermediate Similarity	NPC217554
0.8	Intermediate Similarity	NPC180504
0.8	Intermediate Similarity	NPC99666
0.7981	Intermediate Similarity	NPC476465
0.7981	Intermediate Similarity	NPC475910
0.7973	Intermediate Similarity	NPC473183
0.7972	Intermediate Similarity	NPC153467
0.7971	Intermediate Similarity	NPC476106
0.797	Intermediate Similarity	NPC242209
0.797	Intermediate Similarity	NPC94943
0.7962	Intermediate Similarity	NPC469592
0.7962	Intermediate Similarity	NPC471080
0.7961	Intermediate Similarity	NPC475774
0.7959	Intermediate Similarity	NPC176127
0.7943	Intermediate Similarity	NPC201697
0.792	Intermediate Similarity	NPC284141
0.792	Intermediate Similarity	NPC78609
0.7919	Intermediate Similarity	NPC190007
0.7902	Intermediate Similarity	NPC315957
0.79	Intermediate Similarity	NPC252251
0.7897	Intermediate Similarity	NPC264285
0.7883	Intermediate Similarity	NPC473184
0.788	Intermediate Similarity	NPC122436
0.7874	Intermediate Similarity	NPC476138
0.7874	Intermediate Similarity	NPC245816
0.7868	Intermediate Similarity	NPC212535
0.7857	Intermediate Similarity	NPC473181
0.7846	Intermediate Similarity	NPC96890
0.7841	Intermediate Similarity	NPC81939
0.783	Intermediate Similarity	NPC26679
0.783	Intermediate Similarity	NPC48353
0.7828	Intermediate Similarity	NPC477531
0.7824	Intermediate Similarity	NPC132642
0.782	Intermediate Similarity	NPC199667
0.7816	Intermediate Similarity	NPC329793
0.7814	Intermediate Similarity	NPC469594
0.7807	Intermediate Similarity	NPC475666
0.7804	Intermediate Similarity	NPC183407
0.7793	Intermediate Similarity	NPC477610
0.7788	Intermediate Similarity	NPC223427
0.7783	Intermediate Similarity	NPC209174
0.7773	Intermediate Similarity	NPC174758
0.7773	Intermediate Similarity	NPC185782
0.7773	Intermediate Similarity	NPC174672
0.7767	Intermediate Similarity	NPC305984
0.7752	Intermediate Similarity	NPC16352
0.7751	Intermediate Similarity	NPC470930
0.775	Intermediate Similarity	NPC171171
0.7746	Intermediate Similarity	NPC473180
0.7743	Intermediate Similarity	NPC477861
0.774	Intermediate Similarity	NPC199277
0.774	Intermediate Similarity	NPC135887
0.7739	Intermediate Similarity	NPC204717
0.7739	Intermediate Similarity	NPC63971
0.7739	Intermediate Similarity	NPC91868
0.7734	Intermediate Similarity	NPC324149
0.7731	Intermediate Similarity	NPC473041
0.7731	Intermediate Similarity	NPC477609
0.7731	Intermediate Similarity	NPC303658
0.7716	Intermediate Similarity	NPC72980
0.771	Intermediate Similarity	NPC478074
0.77	Intermediate Similarity	NPC314002
0.7696	Intermediate Similarity	NPC84853
0.7692	Intermediate Similarity	NPC474409
0.7689	Intermediate Similarity	NPC295228
0.7689	Intermediate Similarity	NPC473187
0.7688	Intermediate Similarity	NPC220765
0.7685	Intermediate Similarity	NPC304926
0.7685	Intermediate Similarity	NPC476041
0.7679	Intermediate Similarity	NPC473182
0.7678	Intermediate Similarity	NPC4687
0.7678	Intermediate Similarity	NPC249583
0.7673	Intermediate Similarity	NPC242928
0.767	Intermediate Similarity	NPC153042
0.767	Intermediate Similarity	NPC77555
0.7668	Intermediate Similarity	NPC260434
0.7667	Intermediate Similarity	NPC36229
0.7667	Intermediate Similarity	NPC16452
0.7667	Intermediate Similarity	NPC476581
0.7667	Intermediate Similarity	NPC475070
0.7664	Intermediate Similarity	NPC308137
0.7664	Intermediate Similarity	NPC310211
0.7639	Intermediate Similarity	NPC152768
0.7639	Intermediate Similarity	NPC148183
0.7615	Intermediate Similarity	NPC46451
0.7606	Intermediate Similarity	NPC469589
0.7604	Intermediate Similarity	NPC169402
0.7596	Intermediate Similarity	NPC287437
0.7593	Intermediate Similarity	NPC116238
0.7593	Intermediate Similarity	NPC235076
0.7585	Intermediate Similarity	NPC267928
0.7581	Intermediate Similarity	NPC53069
0.7581	Intermediate Similarity	NPC96405
0.7581	Intermediate Similarity	NPC171409
0.7581	Intermediate Similarity	NPC296482
0.7581	Intermediate Similarity	NPC202768
0.758	Intermediate Similarity	NPC150239
0.7573	Intermediate Similarity	NPC326634
0.757	Intermediate Similarity	NPC471304
0.757	Intermediate Similarity	NPC5145
0.7569	Intermediate Similarity	NPC100079
0.7569	Intermediate Similarity	NPC46561
0.7569	Intermediate Similarity	NPC23614
0.7568	Intermediate Similarity	NPC202503
0.7561	Intermediate Similarity	NPC133140
0.7561	Intermediate Similarity	NPC195268
0.756	Intermediate Similarity	NPC11017
0.756	Intermediate Similarity	NPC234197
0.7558	Intermediate Similarity	NPC8022
0.7558	Intermediate Similarity	NPC274982
0.7558	Intermediate Similarity	NPC470799
0.755	Intermediate Similarity	NPC474798
0.7545	Intermediate Similarity	NPC198503
0.7535	Intermediate Similarity	NPC87413
0.7525	Intermediate Similarity	NPC15102
0.7525	Intermediate Similarity	NPC473189
0.7524	Intermediate Similarity	NPC31930
0.7523	Intermediate Similarity	NPC209769
0.7522	Intermediate Similarity	NPC478081
0.7512	Intermediate Similarity	NPC187558
0.75	Intermediate Similarity	NPC294620
0.75	Intermediate Similarity	NPC477608
0.75	Intermediate Similarity	NPC251160
0.75	Intermediate Similarity	NPC470500
0.75	Intermediate Similarity	NPC477607
0.7489	Intermediate Similarity	NPC247803
0.7487	Intermediate Similarity	NPC59269
0.7487	Intermediate Similarity	NPC184964
0.7478	Intermediate Similarity	NPC477066
0.7475	Intermediate Similarity	NPC284678
0.7467	Intermediate Similarity	NPC326363
0.7465	Intermediate Similarity	NPC162530
0.7465	Intermediate Similarity	NPC476287
0.7446	Intermediate Similarity	NPC477067
0.7446	Intermediate Similarity	NPC478082
0.7432	Intermediate Similarity	NPC280272
0.7432	Intermediate Similarity	NPC162748
0.7429	Intermediate Similarity	NPC476578
0.7429	Intermediate Similarity	NPC476582
0.7429	Intermediate Similarity	NPC18487
0.7429	Intermediate Similarity	NPC4071
0.7429	Intermediate Similarity	NPC128823
0.7424	Intermediate Similarity	NPC15801
0.7422	Intermediate Similarity	NPC194740
0.7421	Intermediate Similarity	NPC174760

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470549 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	333
0.1-0.2	691
0.2-0.3	996
0.3-0.4	1416
0.4-0.5	2538
0.5-0.6	2095
0.6-0.7	906
0.7-0.8	174
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8418	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.8325	Intermediate Similarity	NPD1038	Approved
0.8301	Intermediate Similarity	NPD5067	Phase 2
0.8301	Intermediate Similarity	NPD5066	Phase 2
0.8249	Intermediate Similarity	NPD7558	Phase 2
0.8195	Intermediate Similarity	NPD1392	Approved
0.8146	Intermediate Similarity	NPD3003	Approved
0.8119	Intermediate Similarity	NPD3825	Phase 3
0.8068	Intermediate Similarity	NPD5658	Approved
0.8057	Intermediate Similarity	NPD5612	Discontinued
0.805	Intermediate Similarity	NPD802	Phase 2
0.801	Intermediate Similarity	NPD4795	Phase 2
0.7981	Intermediate Similarity	NPD2189	Approved
0.7981	Intermediate Similarity	NPD2187	Approved
0.7944	Intermediate Similarity	NPD7194	Discontinued
0.7941	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD7948	Phase 1
0.7925	Intermediate Similarity	NPD5902	Approved
0.7925	Intermediate Similarity	NPD5903	Approved
0.7902	Intermediate Similarity	NPD1739	Approved
0.7902	Intermediate Similarity	NPD1740	Approved
0.7897	Intermediate Similarity	NPD6985	Discontinued
0.7885	Intermediate Similarity	NPD8403	Phase 1
0.7854	Intermediate Similarity	NPD1768	Approved
0.785	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7833	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD5559	Phase 2
0.7783	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD6242	Discontinued
0.7696	Intermediate Similarity	NPD3402	Phase 1
0.7665	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD1322	Clinical (unspecified phase)
0.7615	Intermediate Similarity	NPD3763	Approved
0.7593	Intermediate Similarity	NPD6140	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD6595	Phase 3
0.7581	Intermediate Similarity	NPD3330	Phase 1
0.7581	Intermediate Similarity	NPD3816	Phase 1
0.7581	Intermediate Similarity	NPD3815	Phase 1
0.7571	Intermediate Similarity	NPD6975	Discontinued
0.7569	Intermediate Similarity	NPD5632	Approved
0.7561	Intermediate Similarity	NPD3924	Approved
0.7561	Intermediate Similarity	NPD3923	Approved
0.7561	Intermediate Similarity	NPD3921	Approved
0.7561	Intermediate Similarity	NPD3922	Approved
0.7554	Intermediate Similarity	NPD5482	Discontinued
0.7542	Intermediate Similarity	NPD8284	Discontinued
0.7525	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7522	Intermediate Similarity	NPD6494	Phase 2
0.7521	Intermediate Similarity	NPD6531	Approved
0.7521	Intermediate Similarity	NPD6530	Approved
0.7512	Intermediate Similarity	NPD2334	Discontinued
0.75	Intermediate Similarity	NPD3397	Phase 2
0.7488	Intermediate Similarity	NPD4418	Discontinued
0.7479	Intermediate Similarity	NPD6243	Phase 3
0.7479	Intermediate Similarity	NPD6244	Phase 3
0.7446	Intermediate Similarity	NPD6473	Phase 1
0.7438	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD6790	Phase 1
0.7389	Intermediate Similarity	NPD8512	Phase 3
0.7376	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD1078	Clinical (unspecified phase)
0.7373	Intermediate Similarity	NPD7470	Discontinued
0.7361	Intermediate Similarity	NPD4437	Phase 3
0.7361	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD4889	Approved
0.7349	Intermediate Similarity	NPD7453	Approved
0.7349	Intermediate Similarity	NPD7452	Approved
0.7349	Intermediate Similarity	NPD7222	Phase 2
0.7346	Intermediate Similarity	NPD4548	Discontinued
0.7345	Intermediate Similarity	NPD7555	Discontinued
0.7321	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD8358	Approved
0.7313	Intermediate Similarity	NPD6968	Phase 2
0.7313	Intermediate Similarity	NPD6969	Phase 2
0.7308	Intermediate Similarity	NPD6569	Phase 2
0.7308	Intermediate Similarity	NPD4349	Approved
0.7308	Intermediate Similarity	NPD4350	Approved
0.7308	Intermediate Similarity	NPD6230	Discontinued
0.7308	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.73	Intermediate Similarity	NPD5065	Approved
0.7277	Intermediate Similarity	NPD4511	Phase 1
0.7273	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.7265	Intermediate Similarity	NPD5930	Phase 3
0.7265	Intermediate Similarity	NPD7678	Clinical (unspecified phase)
0.7265	Intermediate Similarity	NPD5802	Phase 2
0.7265	Intermediate Similarity	NPD7068	Approved
0.7265	Intermediate Similarity	NPD7067	Approved
0.7261	Intermediate Similarity	NPD6963	Approved
0.7261	Intermediate Similarity	NPD6964	Approved
0.726	Intermediate Similarity	NPD7069	Discontinued
0.7257	Intermediate Similarity	NPD7051	Phase 3
0.7257	Intermediate Similarity	NPD7050	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD1325	Approved
0.7236	Intermediate Similarity	NPD1326	Approved
0.7233	Intermediate Similarity	NPD4375	Approved
0.7228	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD3386	Phase 2
0.72	Intermediate Similarity	NPD7221	Approved
0.72	Intermediate Similarity	NPD7219	Approved
0.7192	Intermediate Similarity	NPD1620	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD7413	Phase 3
0.7189	Intermediate Similarity	NPD3930	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7424	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD5450	Discontinued
0.7181	Intermediate Similarity	NPD7674	Phase 3
0.7181	Intermediate Similarity	NPD7426	Phase 1
0.7181	Intermediate Similarity	NPD7676	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD7675	Phase 3
0.7177	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD5913	Phase 3
0.7176	Intermediate Similarity	NPD5426	Phase 3
0.7174	Intermediate Similarity	NPD4885	Approved
0.717	Intermediate Similarity	NPD2952	Discontinued
0.7168	Intermediate Similarity	NPD6306	Phase 2
0.7167	Intermediate Similarity	NPD7729	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD2509	Approved
0.7156	Intermediate Similarity	NPD2510	Approved
0.715	Intermediate Similarity	NPD4919	Phase 3
0.715	Intermediate Similarity	NPD484	Approved
0.715	Intermediate Similarity	NPD4921	Phase 3
0.715	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD5256	Discontinued
0.715	Intermediate Similarity	NPD4920	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3932	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3404	Approved
0.7143	Intermediate Similarity	NPD5530	Phase 1
0.7143	Intermediate Similarity	NPD5751	Clinical (unspecified phase)
0.7137	Intermediate Similarity	NPD8442	Discontinued
0.7136	Intermediate Similarity	NPD6220	Phase 3
0.7129	Intermediate Similarity	NPD1923	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD4343	Phase 1
0.7124	Intermediate Similarity	NPD4344	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD3477	Phase 2
0.7123	Intermediate Similarity	NPD3478	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD8431	Approved
0.7115	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD3920	Phase 2
0.7103	Intermediate Similarity	NPD3814	Phase 1
0.7098	Intermediate Similarity	NPD3354	Phase 2
0.7097	Intermediate Similarity	NPD4035	Approved
0.7097	Intermediate Similarity	NPD4037	Approved
0.7097	Intermediate Similarity	NPD4034	Approved
0.7097	Intermediate Similarity	NPD4038	Approved
0.7097	Intermediate Similarity	NPD32	Approved
0.7097	Intermediate Similarity	NPD8363	Approved
0.7097	Intermediate Similarity	NPD4036	Approved
0.7097	Intermediate Similarity	NPD31	Approved
0.7097	Intermediate Similarity	NPD8364	Approved
0.7097	Intermediate Similarity	NPD4039	Approved
0.7097	Intermediate Similarity	NPD4033	Approved
0.7097	Intermediate Similarity	NPD4122	Approved
0.7087	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD7567	Approved
0.7082	Intermediate Similarity	NPD3006	Discontinued
0.7081	Intermediate Similarity	NPD4021	Phase 2
0.7078	Intermediate Similarity	NPD5529	Phase 1
0.7078	Intermediate Similarity	NPD5528	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD4875	Phase 3
0.7076	Intermediate Similarity	NPD4876	Phase 3
0.7064	Intermediate Similarity	NPD4858	Phase 2
0.7059	Intermediate Similarity	NPD3570	Phase 2
0.7059	Intermediate Similarity	NPD4502	Phase 2
0.7059	Intermediate Similarity	NPD4072	Approved
0.7059	Intermediate Similarity	NPD4071	Approved
0.7048	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7046	Intermediate Similarity	NPD4440	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD4204	Approved
0.7039	Intermediate Similarity	NPD4203	Approved
0.7031	Intermediate Similarity	NPD7603	Discontinued
0.7023	Intermediate Similarity	NPD8396	Approved
0.7023	Intermediate Similarity	NPD8395	Approved
0.7013	Intermediate Similarity	NPD4952	Phase 3
0.701	Intermediate Similarity	NPD2172	Phase 1
0.7005	Intermediate Similarity	NPD5669	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD7392	Phase 2
0.7	Intermediate Similarity	NPD2780	Approved
0.7	Intermediate Similarity	NPD2782	Approved
0.7	Intermediate Similarity	NPD4558	Phase 2
0.7	Intermediate Similarity	NPD2916	Discontinued
0.7	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.6996	Remote Similarity	NPD2471	Approved
0.6996	Remote Similarity	NPD2472	Approved
0.6995	Remote Similarity	NPD3395	Approved
0.6995	Remote Similarity	NPD3396	Approved
0.6995	Remote Similarity	NPD6251	Discontinued
0.6991	Remote Similarity	NPD3875	Discontinued
0.6991	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.699	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD6150	Discontinued
0.6981	Remote Similarity	NPD4372	Phase 1
0.698	Remote Similarity	NPD4724	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD5164	Discontinued
0.6976	Remote Similarity	NPD3343	Phase 3

Structure

NPC470549 OpenBabel07101719512D 26 29 0 0 1 0 0 0 0 0999 V2000 -1.5292 -3.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -2.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 1.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 0.5712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0743 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -4.1749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 2.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 1.5881 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 -0.8601 -3.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 22 3 0 0 0 0 10 23 3 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 10 1 6 0 0 0 16 17 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	70690687
ChEMBL	CHEMBL2063173
ZINC

Physicochemical Properties

Molecular Weight:	340.13
ALogP:	-0.9331
MLogP:	3.22
XLogP:	2.274
# Rotatable Bonds:	5
Polar Surface Area:	88.39
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	26

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