NPASS Natural Product

Natural Product: NPC170114

Natural Product ID:	NPC170114
Common Name:	(2S)-2-[3-(Cyanomethyl)-4-Methoxy-1H-Indol-7-Yl]-2-(4-Methoxy-1H-Indol-3-Yl)Acetonitrile
IUPAC Name:	(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile
Synonyms:
Molecular Formula:	C22H18N4O2
Standard InCHIKey:	PDIDHZDRZQKFOX-OAHLLOKOSA-N
Standard InCHI:	InChI=1S/C22H18N4O2/c1-27-18-5-3-4-17-21(18)16(12-25-17)15(10-24)14-6-7-19(28-2)20-13(8-9-23)11-26-22(14)20/h3-7,11-12,15,25-26H,8H2,1-2H3/t15-/m1/s1
Canonical SMILES:	N#C[C@@H](c1c[nH]c2c1c(OC)ccc2)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	10.6019/CHEMBL1201861

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 NPC170114 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	517
0.1-0.2	3064
0.2-0.3	9586
0.3-0.4	7077
0.4-0.5	7239
0.5-0.6	1889
0.6-0.7	1087
0.7-0.8	367
0.8-0.85	56
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	NPC470549
0.9235	High Similarity	NPC11464
0.9058	High Similarity	NPC13880
0.8883	High Similarity	NPC285558
0.8636	High Similarity	NPC232727
0.8571	High Similarity	NPC167860
0.8571	High Similarity	NPC123976
0.8434	Intermediate Similarity	NPC243834
0.8434	Intermediate Similarity	NPC70956
0.8429	Intermediate Similarity	NPC310118
0.8426	Intermediate Similarity	NPC131017
0.8421	Intermediate Similarity	NPC193267
0.8421	Intermediate Similarity	NPC213530
0.841	Intermediate Similarity	NPC76748
0.8392	Intermediate Similarity	NPC72211
0.8381	Intermediate Similarity	NPC477533
0.8376	Intermediate Similarity	NPC307963
0.8367	Intermediate Similarity	NPC92111
0.8359	Intermediate Similarity	NPC296527
0.835	Intermediate Similarity	NPC208284
0.8342	Intermediate Similarity	NPC84478
0.8318	Intermediate Similarity	NPC473185
0.8308	Intermediate Similarity	NPC329747
0.8308	Intermediate Similarity	NPC121772
0.8291	Intermediate Similarity	NPC70259
0.8276	Intermediate Similarity	NPC162484
0.8241	Intermediate Similarity	NPC43787
0.8241	Intermediate Similarity	NPC205934
0.8233	Intermediate Similarity	NPC110151
0.8221	Intermediate Similarity	NPC316981
0.8218	Intermediate Similarity	NPC176538
0.8214	Intermediate Similarity	NPC46580
0.8203	Intermediate Similarity	NPC475253
0.82	Intermediate Similarity	NPC251090
0.8186	Intermediate Similarity	NPC227908
0.8182	Intermediate Similarity	NPC266931
0.8177	Intermediate Similarity	NPC476044
0.8169	Intermediate Similarity	NPC477532
0.816	Intermediate Similarity	NPC473179
0.8155	Intermediate Similarity	NPC193777
0.8145	Intermediate Similarity	NPC11408
0.8145	Intermediate Similarity	NPC101350
0.8137	Intermediate Similarity	NPC475085
0.8137	Intermediate Similarity	NPC291535
0.8137	Intermediate Similarity	NPC475112
0.8134	Intermediate Similarity	NPC94157
0.8122	Intermediate Similarity	NPC86078
0.8111	Intermediate Similarity	NPC314954
0.81	Intermediate Similarity	NPC235685
0.81	Intermediate Similarity	NPC106937
0.8088	Intermediate Similarity	NPC267423
0.8084	Intermediate Similarity	NPC60621
0.8082	Intermediate Similarity	NPC469554
0.8082	Intermediate Similarity	NPC101543
0.8072	Intermediate Similarity	NPC217554
0.805	Intermediate Similarity	NPC99666
0.8039	Intermediate Similarity	NPC19872
0.8029	Intermediate Similarity	NPC475910
0.8019	Intermediate Similarity	NPC476106
0.8018	Intermediate Similarity	NPC473183
0.801	Intermediate Similarity	NPC475774
0.8009	Intermediate Similarity	NPC469592
0.8009	Intermediate Similarity	NPC471080
0.799	Intermediate Similarity	NPC201697
0.7965	Intermediate Similarity	NPC284141
0.7965	Intermediate Similarity	NPC78609
0.7964	Intermediate Similarity	NPC180504
0.7945	Intermediate Similarity	NPC252251
0.7944	Intermediate Similarity	NPC264285
0.7943	Intermediate Similarity	NPC476465
0.7936	Intermediate Similarity	NPC153467
0.7931	Intermediate Similarity	NPC242209
0.7929	Intermediate Similarity	NPC94943
0.7928	Intermediate Similarity	NPC473184
0.7926	Intermediate Similarity	NPC122436
0.7919	Intermediate Similarity	NPC176127
0.7885	Intermediate Similarity	NPC81939
0.7879	Intermediate Similarity	NPC190007
0.7877	Intermediate Similarity	NPC26679
0.7877	Intermediate Similarity	NPC48353
0.7873	Intermediate Similarity	NPC477531
0.787	Intermediate Similarity	NPC132642
0.7867	Intermediate Similarity	NPC199667
0.7864	Intermediate Similarity	NPC315957
0.786	Intermediate Similarity	NPC469594
0.7851	Intermediate Similarity	NPC475666
0.7837	Intermediate Similarity	NPC476138
0.7837	Intermediate Similarity	NPC245816
0.7837	Intermediate Similarity	NPC223427
0.7828	Intermediate Similarity	NPC209174
0.7828	Intermediate Similarity	NPC212535
0.782	Intermediate Similarity	NPC473181
0.782	Intermediate Similarity	NPC185782
0.782	Intermediate Similarity	NPC174672
0.782	Intermediate Similarity	NPC174758
0.7814	Intermediate Similarity	NPC305984
0.7806	Intermediate Similarity	NPC96890
0.7799	Intermediate Similarity	NPC470930
0.7798	Intermediate Similarity	NPC16352
0.7793	Intermediate Similarity	NPC473180
0.7788	Intermediate Similarity	NPC477861
0.7788	Intermediate Similarity	NPC199277
0.7788	Intermediate Similarity	NPC135887
0.7783	Intermediate Similarity	NPC63971
0.7783	Intermediate Similarity	NPC91868
0.7778	Intermediate Similarity	NPC303658
0.7778	Intermediate Similarity	NPC473041
0.7778	Intermediate Similarity	NPC329793
0.7767	Intermediate Similarity	NPC183407
0.7757	Intermediate Similarity	NPC477610
0.7757	Intermediate Similarity	NPC478074
0.775	Intermediate Similarity	NPC314002
0.7733	Intermediate Similarity	NPC295228
0.7733	Intermediate Similarity	NPC473187
0.7725	Intermediate Similarity	NPC4687
0.7725	Intermediate Similarity	NPC249583
0.7723	Intermediate Similarity	NPC473182
0.7718	Intermediate Similarity	NPC77555
0.7718	Intermediate Similarity	NPC153042
0.7714	Intermediate Similarity	NPC16452
0.7714	Intermediate Similarity	NPC476581
0.7714	Intermediate Similarity	NPC36229
0.7713	Intermediate Similarity	NPC260434
0.7711	Intermediate Similarity	NPC171171
0.771	Intermediate Similarity	NPC308137
0.771	Intermediate Similarity	NPC310211
0.77	Intermediate Similarity	NPC204717
0.7696	Intermediate Similarity	NPC324149
0.7696	Intermediate Similarity	NPC477609
0.7685	Intermediate Similarity	NPC152768
0.7685	Intermediate Similarity	NPC148183
0.7677	Intermediate Similarity	NPC72980
0.7661	Intermediate Similarity	NPC46451
0.7659	Intermediate Similarity	NPC84853
0.7653	Intermediate Similarity	NPC469589
0.7653	Intermediate Similarity	NPC474409
0.765	Intermediate Similarity	NPC220765
0.765	Intermediate Similarity	NPC476041
0.765	Intermediate Similarity	NPC169402
0.765	Intermediate Similarity	NPC304926
0.7639	Intermediate Similarity	NPC235076
0.7639	Intermediate Similarity	NPC116238
0.7635	Intermediate Similarity	NPC242928
0.7633	Intermediate Similarity	NPC267928
0.763	Intermediate Similarity	NPC475070
0.7628	Intermediate Similarity	NPC53069
0.7628	Intermediate Similarity	NPC96405
0.7628	Intermediate Similarity	NPC296482
0.7628	Intermediate Similarity	NPC171409
0.7628	Intermediate Similarity	NPC202768
0.7626	Intermediate Similarity	NPC150239
0.7621	Intermediate Similarity	NPC326634
0.7617	Intermediate Similarity	NPC5145
0.7617	Intermediate Similarity	NPC471304
0.7615	Intermediate Similarity	NPC46561
0.7615	Intermediate Similarity	NPC100079
0.7615	Intermediate Similarity	NPC23614
0.7613	Intermediate Similarity	NPC202503
0.761	Intermediate Similarity	NPC195268
0.761	Intermediate Similarity	NPC133140
0.7608	Intermediate Similarity	NPC234197
0.7604	Intermediate Similarity	NPC274982
0.7604	Intermediate Similarity	NPC8022
0.7604	Intermediate Similarity	NPC470799
0.7591	Intermediate Similarity	NPC198503
0.7581	Intermediate Similarity	NPC87413
0.7574	Intermediate Similarity	NPC473189
0.7571	Intermediate Similarity	NPC31930
0.757	Intermediate Similarity	NPC209769
0.7565	Intermediate Similarity	NPC478081
0.756	Intermediate Similarity	NPC187558
0.756	Intermediate Similarity	NPC287437
0.7547	Intermediate Similarity	NPC470500
0.7546	Intermediate Similarity	NPC251160
0.7546	Intermediate Similarity	NPC294620
0.7538	Intermediate Similarity	NPC59269
0.7534	Intermediate Similarity	NPC247803
0.7524	Intermediate Similarity	NPC11017
0.7522	Intermediate Similarity	NPC477066
0.7512	Intermediate Similarity	NPC162530
0.7512	Intermediate Similarity	NPC476287
0.7512	Intermediate Similarity	NPC474798
0.7511	Intermediate Similarity	NPC326363
0.7489	Intermediate Similarity	NPC477067
0.7489	Intermediate Similarity	NPC478082
0.7488	Intermediate Similarity	NPC15102
0.7477	Intermediate Similarity	NPC280272
0.7476	Intermediate Similarity	NPC4071
0.7476	Intermediate Similarity	NPC476582
0.7476	Intermediate Similarity	NPC476578
0.7476	Intermediate Similarity	NPC128823
0.7476	Intermediate Similarity	NPC18487
0.7467	Intermediate Similarity	NPC477608
0.7467	Intermediate Similarity	NPC477607
0.7467	Intermediate Similarity	NPC194740
0.7467	Intermediate Similarity	NPC15801
0.7466	Intermediate Similarity	NPC174760
0.7465	Intermediate Similarity	NPC112206
0.7465	Intermediate Similarity	NPC202605
0.7456	Intermediate Similarity	NPC325976

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC170114 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	310
0.1-0.2	698
0.2-0.3	989
0.3-0.4	1368
0.4-0.5	2546
0.5-0.6	2109
0.6-0.7	939
0.7-0.8	191
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8376	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.8376	Intermediate Similarity	NPD1038	Approved
0.835	Intermediate Similarity	NPD5067	Phase 2
0.835	Intermediate Similarity	NPD5066	Phase 2
0.8295	Intermediate Similarity	NPD7558	Phase 2
0.8244	Intermediate Similarity	NPD1392	Approved
0.8195	Intermediate Similarity	NPD3003	Approved
0.8116	Intermediate Similarity	NPD5658	Approved
0.8104	Intermediate Similarity	NPD5612	Discontinued
0.81	Intermediate Similarity	NPD802	Phase 2
0.8079	Intermediate Similarity	NPD3825	Phase 3
0.7991	Intermediate Similarity	NPD7194	Discontinued
0.798	Intermediate Similarity	NPD7948	Phase 1
0.7972	Intermediate Similarity	NPD5903	Approved
0.7972	Intermediate Similarity	NPD5902	Approved
0.7971	Intermediate Similarity	NPD4795	Phase 2
0.7944	Intermediate Similarity	NPD6985	Discontinued
0.7943	Intermediate Similarity	NPD2187	Approved
0.7943	Intermediate Similarity	NPD2189	Approved
0.7933	Intermediate Similarity	NPD8403	Phase 1
0.7902	Intermediate Similarity	NPD1768	Approved
0.7902	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.7897	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7864	Intermediate Similarity	NPD1740	Approved
0.7864	Intermediate Similarity	NPD1739	Approved
0.7864	Intermediate Similarity	NPD5559	Phase 2
0.7794	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.7788	Intermediate Similarity	NPD6242	Discontinued
0.7745	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD1322	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD3763	Approved
0.7661	Intermediate Similarity	NPD3402	Phase 1
0.7638	Intermediate Similarity	NPD6595	Phase 3
0.7628	Intermediate Similarity	NPD3815	Phase 1
0.7628	Intermediate Similarity	NPD3330	Phase 1
0.7628	Intermediate Similarity	NPD3816	Phase 1
0.7619	Intermediate Similarity	NPD6975	Discontinued
0.7615	Intermediate Similarity	NPD5632	Approved
0.761	Intermediate Similarity	NPD3921	Approved
0.761	Intermediate Similarity	NPD3924	Approved
0.761	Intermediate Similarity	NPD3922	Approved
0.761	Intermediate Similarity	NPD3923	Approved
0.7597	Intermediate Similarity	NPD5482	Discontinued
0.7583	Intermediate Similarity	NPD8284	Discontinued
0.7566	Intermediate Similarity	NPD6494	Phase 2
0.7563	Intermediate Similarity	NPD6531	Approved
0.7563	Intermediate Similarity	NPD6530	Approved
0.7561	Intermediate Similarity	NPD2334	Discontinued
0.7558	Intermediate Similarity	NPD6140	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD3397	Phase 2
0.7536	Intermediate Similarity	NPD4418	Discontinued
0.7521	Intermediate Similarity	NPD6244	Phase 3
0.7521	Intermediate Similarity	NPD6243	Phase 3
0.7489	Intermediate Similarity	NPD6473	Phase 1
0.7488	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7488	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD6790	Phase 1
0.7434	Intermediate Similarity	NPD8512	Phase 3
0.7426	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD7470	Discontinued
0.7407	Intermediate Similarity	NPD4437	Phase 3
0.7402	Intermediate Similarity	NPD4889	Approved
0.7395	Intermediate Similarity	NPD7453	Approved
0.7395	Intermediate Similarity	NPD7452	Approved
0.7395	Intermediate Similarity	NPD7222	Phase 2
0.7389	Intermediate Similarity	NPD7555	Discontinued
0.7368	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD8358	Approved
0.7357	Intermediate Similarity	NPD6969	Phase 2
0.7357	Intermediate Similarity	NPD6968	Phase 2
0.7356	Intermediate Similarity	NPD6569	Phase 2
0.735	Intermediate Similarity	NPD6230	Discontinued
0.735	Intermediate Similarity	NPD4350	Approved
0.735	Intermediate Similarity	NPD4349	Approved
0.735	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD1078	Clinical (unspecified phase)
0.7327	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.7311	Intermediate Similarity	NPD4548	Discontinued
0.7309	Intermediate Similarity	NPD5930	Phase 3
0.7308	Intermediate Similarity	NPD7067	Approved
0.7308	Intermediate Similarity	NPD7068	Approved
0.7306	Intermediate Similarity	NPD7069	Discontinued
0.7304	Intermediate Similarity	NPD6963	Approved
0.7304	Intermediate Similarity	NPD6964	Approved
0.7301	Intermediate Similarity	NPD7051	Phase 3
0.7301	Intermediate Similarity	NPD7050	Clinical (unspecified phase)
0.7282	Intermediate Similarity	NPD4375	Approved
0.7264	Intermediate Similarity	NPD5065	Approved
0.7255	Intermediate Similarity	NPD3386	Phase 2
0.7244	Intermediate Similarity	NPD7221	Approved
0.7244	Intermediate Similarity	NPD7219	Approved
0.7243	Intermediate Similarity	NPD4511	Phase 1
0.7241	Intermediate Similarity	NPD1620	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD5802	Phase 2
0.7234	Intermediate Similarity	NPD7413	Phase 3
0.7232	Intermediate Similarity	NPD7678	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7674	Phase 3
0.7225	Intermediate Similarity	NPD7426	Phase 1
0.7225	Intermediate Similarity	NPD7676	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7675	Phase 3
0.7224	Intermediate Similarity	NPD5450	Discontinued
0.7222	Intermediate Similarity	NPD5426	Phase 3
0.7217	Intermediate Similarity	NPD2952	Discontinued
0.7217	Intermediate Similarity	NPD4885	Approved
0.7212	Intermediate Similarity	NPD6306	Phase 2
0.721	Intermediate Similarity	NPD7729	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD2510	Approved
0.7202	Intermediate Similarity	NPD2509	Approved
0.72	Intermediate Similarity	NPD1325	Approved
0.72	Intermediate Similarity	NPD1326	Approved
0.72	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD5256	Discontinued
0.7196	Intermediate Similarity	NPD484	Approved
0.7192	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD5751	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD5530	Phase 1
0.7182	Intermediate Similarity	NPD6220	Phase 3
0.7178	Intermediate Similarity	NPD1923	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD8442	Discontinued
0.7167	Intermediate Similarity	NPD4343	Phase 1
0.7167	Intermediate Similarity	NPD4344	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD8431	Approved
0.7163	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD3920	Phase 2
0.7156	Intermediate Similarity	NPD3930	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD7424	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4038	Approved
0.7143	Intermediate Similarity	NPD4035	Approved
0.7143	Intermediate Similarity	NPD4037	Approved
0.7143	Intermediate Similarity	NPD4039	Approved
0.7143	Intermediate Similarity	NPD3354	Phase 2
0.7143	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4033	Approved
0.7143	Intermediate Similarity	NPD31	Approved
0.7143	Intermediate Similarity	NPD4034	Approved
0.7143	Intermediate Similarity	NPD32	Approved
0.7143	Intermediate Similarity	NPD4036	Approved
0.7143	Intermediate Similarity	NPD5913	Phase 3
0.7143	Intermediate Similarity	NPD4122	Approved
0.7137	Intermediate Similarity	NPD8364	Approved
0.7137	Intermediate Similarity	NPD8363	Approved
0.713	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD7567	Approved
0.7129	Intermediate Similarity	NPD4021	Phase 2
0.7124	Intermediate Similarity	NPD3006	Discontinued
0.7119	Intermediate Similarity	NPD4875	Phase 3
0.7119	Intermediate Similarity	NPD4876	Phase 3
0.7115	Intermediate Similarity	NPD4921	Phase 3
0.7115	Intermediate Similarity	NPD4919	Phase 3
0.7115	Intermediate Similarity	NPD4920	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD3932	Clinical (unspecified phase)
0.7109	Intermediate Similarity	NPD3404	Approved
0.7108	Intermediate Similarity	NPD4072	Approved
0.7108	Intermediate Similarity	NPD4071	Approved
0.7106	Intermediate Similarity	NPD4858	Phase 2
0.7104	Intermediate Similarity	NPD3570	Phase 2
0.7104	Intermediate Similarity	NPD4502	Phase 2
0.7093	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD3478	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD3477	Phase 2
0.7087	Intermediate Similarity	NPD4204	Approved
0.7087	Intermediate Similarity	NPD4203	Approved
0.7083	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7074	Intermediate Similarity	NPD7603	Discontinued
0.707	Intermediate Similarity	NPD8396	Approved
0.707	Intermediate Similarity	NPD3814	Phase 1
0.707	Intermediate Similarity	NPD8395	Approved
0.7056	Intermediate Similarity	NPD4952	Phase 3
0.705	Intermediate Similarity	NPD2782	Approved
0.705	Intermediate Similarity	NPD2780	Approved
0.7048	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7046	Intermediate Similarity	NPD7392	Phase 2
0.7045	Intermediate Similarity	NPD5529	Phase 1
0.7045	Intermediate Similarity	NPD5528	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD2916	Discontinued
0.7042	Intermediate Similarity	NPD3396	Approved
0.7042	Intermediate Similarity	NPD3395	Approved
0.7042	Intermediate Similarity	NPD4558	Phase 2
0.7039	Intermediate Similarity	NPD2472	Approved
0.7039	Intermediate Similarity	NPD2471	Approved
0.7039	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4396	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD3875	Discontinued
0.703	Intermediate Similarity	NPD4724	Clinical (unspecified phase)
0.7028	Intermediate Similarity	NPD4372	Phase 1
0.7028	Intermediate Similarity	NPD7393	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD2144	Approved
0.7022	Intermediate Similarity	NPD5164	Discontinued
0.7018	Intermediate Similarity	NPD1954	Phase 1
0.7018	Intermediate Similarity	NPD6160	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD4440	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD3343	Phase 3
0.7005	Intermediate Similarity	NPD3038	Discontinued

Structure

NPC170114 OpenBabel07101719252D 28 31 0 0 1 0 0 0 0 0999 V2000 2.3813 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 2.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 2.6806 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 3.3594 -0.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 17 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 14 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 23 3 0 0 0 0 10 24 3 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 10 1 6 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	70690688
ChEMBL	CHEMBL2063174
ZINC

Physicochemical Properties

Molecular Weight:	370.14
ALogP:	-0.9849
MLogP:	3.22
XLogP:	1.619
# Rotatable Bonds:	7
Polar Surface Area:	97.62
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	28

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