NPASS Natural Product

Natural Product: NPC471680

Natural Product ID:	NPC471680
Common Name:	(3R)-Thiomethyl-3,11-Dihydrophomazine A
IUPAC Name:	(3R,5aS,6S,10aR)-3-benzyl-6-hydroxy-3,10a-bis(methylsulfanyl)-2,5a,6,10-tetrahydropyrazino[1,2-a]indole-1,4-dione
Synonyms:
Molecular Formula:	C20H22N2O3S2
Standard InCHIKey:	RLFWHXFCMHLBFD-XAMWDVODSA-N
Standard InCHI:	InChI=1S/C20H22N2O3S2/c1-26-19(11-13-7-4-3-5-8-13)18(25)22-16-14(9-6-10-15(16)23)12-20(22,27-2)17(24)21-19/h3-10,15-16,23H,11-12H2,1-2H3,(H,21,24)/t15-,16-,19+,20+/m0/s1
Canonical SMILES:	CS[C@@]1(Cc2ccccc2)N=C(O)[C@]2(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C2)SC
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
NPO33508	Phoma sp. OUCMDZ-1847	Species	Didymellaceae	Eukaryota				PMID[24370114]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	8158155
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	10000	nM	8158155
NPT3140	Cell Line	MGC-803	Homo sapiens	IC50	=	8500	nM	21417417
NPT111	Cell Line	K562	Homo sapiens	IC50	>	10000	nM	21417417
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	8277313

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 NPC471680 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	92
0.1-0.2	698
0.2-0.3	2551
0.3-0.4	10990
0.4-0.5	13709
0.5-0.6	2282
0.6-0.7	461
0.7-0.8	104
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8235	Intermediate Similarity	NPC175726
0.8235	Intermediate Similarity	NPC474082
0.7985	Intermediate Similarity	NPC315276
0.7985	Intermediate Similarity	NPC14672
0.7985	Intermediate Similarity	NPC285926
0.7887	Intermediate Similarity	NPC300315
0.7842	Intermediate Similarity	NPC6975
0.777	Intermediate Similarity	NPC252878
0.7763	Intermediate Similarity	NPC283783
0.7755	Intermediate Similarity	NPC242159
0.7755	Intermediate Similarity	NPC313694
0.7714	Intermediate Similarity	NPC46427
0.7704	Intermediate Similarity	NPC33742
0.7698	Intermediate Similarity	NPC202521
0.7671	Intermediate Similarity	NPC248283
0.7626	Intermediate Similarity	NPC200964
0.7626	Intermediate Similarity	NPC302169
0.7626	Intermediate Similarity	NPC476990
0.7586	Intermediate Similarity	NPC255447
0.7569	Intermediate Similarity	NPC469666
0.75	Intermediate Similarity	NPC322878
0.7483	Intermediate Similarity	NPC468984
0.7483	Intermediate Similarity	NPC287401
0.7482	Intermediate Similarity	NPC220698
0.7468	Intermediate Similarity	NPC105717
0.7466	Intermediate Similarity	NPC130309
0.7448	Intermediate Similarity	NPC473322
0.7434	Intermediate Similarity	NPC476978
0.7419	Intermediate Similarity	NPC13470
0.7403	Intermediate Similarity	NPC16188
0.74	Intermediate Similarity	NPC89489
0.7386	Intermediate Similarity	NPC209509
0.7383	Intermediate Similarity	NPC9687
0.7383	Intermediate Similarity	NPC293377
0.7383	Intermediate Similarity	NPC151706
0.7383	Intermediate Similarity	NPC118099
0.7383	Intermediate Similarity	NPC474811
0.7383	Intermediate Similarity	NPC76785
0.7383	Intermediate Similarity	NPC79465
0.7383	Intermediate Similarity	NPC474855
0.7383	Intermediate Similarity	NPC260045
0.7383	Intermediate Similarity	NPC474787
0.7383	Intermediate Similarity	NPC475598
0.7383	Intermediate Similarity	NPC273907
0.7383	Intermediate Similarity	NPC49577
0.7383	Intermediate Similarity	NPC90194
0.7383	Intermediate Similarity	NPC475318
0.7383	Intermediate Similarity	NPC476102
0.7333	Intermediate Similarity	NPC471264
0.7333	Intermediate Similarity	NPC471265
0.7329	Intermediate Similarity	NPC111428
0.7296	Intermediate Similarity	NPC476268
0.7286	Intermediate Similarity	NPC470545
0.7285	Intermediate Similarity	NPC92784
0.7285	Intermediate Similarity	NPC476133
0.7285	Intermediate Similarity	NPC470884
0.7285	Intermediate Similarity	NPC178662
0.7285	Intermediate Similarity	NPC98424
0.7279	Intermediate Similarity	NPC200589
0.7278	Intermediate Similarity	NPC286551
0.7273	Intermediate Similarity	NPC5620
0.7255	Intermediate Similarity	NPC161069
0.7246	Intermediate Similarity	NPC276949
0.7246	Intermediate Similarity	NPC35850
0.7234	Intermediate Similarity	NPC470546
0.7226	Intermediate Similarity	NPC314358
0.7214	Intermediate Similarity	NPC470544
0.7208	Intermediate Similarity	NPC315283
0.7208	Intermediate Similarity	NPC52748
0.7208	Intermediate Similarity	NPC314388
0.7202	Intermediate Similarity	NPC317362
0.7202	Intermediate Similarity	NPC318930
0.7202	Intermediate Similarity	NPC317725
0.7202	Intermediate Similarity	NPC326407
0.7197	Intermediate Similarity	NPC2501
0.719	Intermediate Similarity	NPC269398
0.719	Intermediate Similarity	NPC263493
0.7186	Intermediate Similarity	NPC89831
0.717	Intermediate Similarity	NPC122590
0.717	Intermediate Similarity	NPC202198
0.717	Intermediate Similarity	NPC473341
0.717	Intermediate Similarity	NPC262166
0.7161	Intermediate Similarity	NPC316008
0.7161	Intermediate Similarity	NPC315266
0.7161	Intermediate Similarity	NPC313867
0.7152	Intermediate Similarity	NPC473491
0.7152	Intermediate Similarity	NPC7817
0.7152	Intermediate Similarity	NPC475168
0.7143	Intermediate Similarity	NPC319766
0.7124	Intermediate Similarity	NPC163392
0.7124	Intermediate Similarity	NPC239762
0.7115	Intermediate Similarity	NPC262077
0.7107	Intermediate Similarity	NPC233702
0.7089	Intermediate Similarity	NPC129666
0.7086	Intermediate Similarity	NPC329731
0.7083	Intermediate Similarity	NPC71684
0.7078	Intermediate Similarity	NPC476989
0.707	Intermediate Similarity	NPC138775
0.7066	Intermediate Similarity	NPC315388
0.7041	Intermediate Similarity	NPC137627
0.7025	Intermediate Similarity	NPC471821
0.7025	Intermediate Similarity	NPC471820
0.7019	Intermediate Similarity	NPC470902
0.7007	Intermediate Similarity	NPC101719
0.7	Intermediate Similarity	NPC136797
0.7	Intermediate Similarity	NPC162104
0.6994	Remote Similarity	NPC477637
0.6994	Remote Similarity	NPC326349
0.6994	Remote Similarity	NPC323336
0.6972	Remote Similarity	NPC17581
0.6972	Remote Similarity	NPC476155
0.6964	Remote Similarity	NPC280022
0.6962	Remote Similarity	NPC311658
0.6962	Remote Similarity	NPC145113
0.6962	Remote Similarity	NPC135121
0.6962	Remote Similarity	NPC329761
0.6962	Remote Similarity	NPC225648
0.6954	Remote Similarity	NPC325479
0.6954	Remote Similarity	NPC246079
0.6944	Remote Similarity	NPC59827
0.6944	Remote Similarity	NPC184933
0.6943	Remote Similarity	NPC477217
0.6943	Remote Similarity	NPC201244
0.6939	Remote Similarity	NPC222466
0.6928	Remote Similarity	NPC471053
0.6928	Remote Similarity	NPC471052
0.6928	Remote Similarity	NPC471051
0.6918	Remote Similarity	NPC9373
0.6914	Remote Similarity	NPC302235
0.6905	Remote Similarity	NPC302597
0.6901	Remote Similarity	NPC477462
0.6901	Remote Similarity	NPC26108
0.6897	Remote Similarity	NPC190663
0.6893	Remote Similarity	NPC4910
0.6892	Remote Similarity	NPC474479
0.689	Remote Similarity	NPC197743
0.689	Remote Similarity	NPC297145
0.6886	Remote Similarity	NPC63931
0.6883	Remote Similarity	NPC127741
0.6879	Remote Similarity	NPC97526
0.6879	Remote Similarity	NPC119652
0.6871	Remote Similarity	NPC244509
0.6867	Remote Similarity	NPC241794
0.6863	Remote Similarity	NPC141050
0.6855	Remote Similarity	NPC128237
0.6855	Remote Similarity	NPC83790
0.6853	Remote Similarity	NPC470300
0.6853	Remote Similarity	NPC239357
0.6852	Remote Similarity	NPC5194
0.6852	Remote Similarity	NPC261934
0.6852	Remote Similarity	NPC56685
0.6848	Remote Similarity	NPC244336
0.6842	Remote Similarity	NPC257390
0.6831	Remote Similarity	NPC477527
0.6824	Remote Similarity	NPC475123
0.6824	Remote Similarity	NPC475204
0.6815	Remote Similarity	NPC139326
0.6813	Remote Similarity	NPC240848
0.6813	Remote Similarity	NPC189908
0.6805	Remote Similarity	NPC141957
0.6805	Remote Similarity	NPC328649
0.6803	Remote Similarity	NPC160493
0.6803	Remote Similarity	NPC97580
0.6795	Remote Similarity	NPC307357
0.6795	Remote Similarity	NPC46098
0.6795	Remote Similarity	NPC268841
0.6795	Remote Similarity	NPC476259
0.6792	Remote Similarity	NPC81026
0.6778	Remote Similarity	NPC477526
0.6774	Remote Similarity	NPC68865
0.6747	Remote Similarity	NPC469898
0.6744	Remote Similarity	NPC306804
0.6743	Remote Similarity	NPC39822
0.6743	Remote Similarity	NPC153554
0.6739	Remote Similarity	NPC45033
0.6733	Remote Similarity	NPC65310
0.6731	Remote Similarity	NPC77992
0.673	Remote Similarity	NPC266741
0.6711	Remote Similarity	NPC22746
0.6709	Remote Similarity	NPC197682
0.6709	Remote Similarity	NPC251439
0.6709	Remote Similarity	NPC77905
0.6707	Remote Similarity	NPC469901
0.6706	Remote Similarity	NPC294516
0.6706	Remote Similarity	NPC107938
0.6705	Remote Similarity	NPC279871
0.6705	Remote Similarity	NPC159767
0.6705	Remote Similarity	NPC471165
0.6705	Remote Similarity	NPC155506
0.6705	Remote Similarity	NPC476227
0.6704	Remote Similarity	NPC94862
0.669	Remote Similarity	NPC470788
0.6684	Remote Similarity	NPC478005
0.6667	Remote Similarity	NPC254798
0.6667	Remote Similarity	NPC472414
0.6667	Remote Similarity	NPC474847
0.6667	Remote Similarity	NPC473418
0.6667	Remote Similarity	NPC4974
0.6667	Remote Similarity	NPC469903
0.6647	Remote Similarity	NPC254700

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471680 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	101
0.1-0.2	360
0.2-0.3	615
0.3-0.4	1448
0.4-0.5	3752
0.5-0.6	2374
0.6-0.7	431
0.7-0.8	79
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8014	Intermediate Similarity	NPD4125	Approved
0.7676	Intermediate Similarity	NPD2585	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD7113	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD8172	Phase 2
0.7568	Intermediate Similarity	NPD8173	Phase 2
0.75	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD2087	Approved
0.7483	Intermediate Similarity	NPD2088	Approved
0.7483	Intermediate Similarity	NPD2022	Approved
0.7483	Intermediate Similarity	NPD3561	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD21	Approved
0.7466	Intermediate Similarity	NPD2049	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD2051	Approved
0.7466	Intermediate Similarity	NPD2046	Approved
0.7466	Intermediate Similarity	NPD2048	Approved
0.7466	Intermediate Similarity	NPD2050	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD2047	Approved
0.7466	Intermediate Similarity	NPD2044	Approved
0.7466	Intermediate Similarity	NPD2043	Approved
0.7466	Intermediate Similarity	NPD2045	Approved
0.7465	Intermediate Similarity	NPD2584	Suspended
0.7419	Intermediate Similarity	NPD2016	Approved
0.7419	Intermediate Similarity	NPD2013	Approved
0.7419	Intermediate Similarity	NPD2014	Approved
0.74	Intermediate Similarity	NPD4126	Approved
0.7386	Intermediate Similarity	NPD5264	Approved
0.7386	Intermediate Similarity	NPD5265	Approved
0.7379	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD2891	Approved
0.732	Intermediate Similarity	NPD2436	Approved
0.732	Intermediate Similarity	NPD2437	Approved
0.7312	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD5614	Approved
0.7308	Intermediate Similarity	NPD5613	Approved
0.7301	Intermediate Similarity	NPD2098	Approved
0.7297	Intermediate Similarity	NPD5299	Approved
0.729	Intermediate Similarity	NPD6552	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD2097	Approved
0.7278	Intermediate Similarity	NPD7695	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7011	Discontinued
0.726	Intermediate Similarity	NPD3608	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6792	Phase 3
0.7237	Intermediate Similarity	NPD3480	Approved
0.7233	Intermediate Similarity	NPD4647	Approved
0.7233	Intermediate Similarity	NPD4648	Approved
0.7233	Intermediate Similarity	NPD4646	Approved
0.7222	Intermediate Similarity	NPD4557	Approved
0.7215	Intermediate Similarity	NPD7613	Discontinued
0.7215	Intermediate Similarity	NPD5229	Approved
0.7215	Intermediate Similarity	NPD5230	Approved
0.72	Intermediate Similarity	NPD5323	Approved
0.7197	Intermediate Similarity	NPD3987	Approved
0.7197	Intermediate Similarity	NPD7892	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD3988	Approved
0.7179	Intermediate Similarity	NPD8323	Discontinued
0.7126	Intermediate Similarity	NPD4652	Approved
0.7105	Intermediate Similarity	NPD4782	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD3073	Approved
0.7103	Intermediate Similarity	NPD3071	Approved
0.7103	Intermediate Similarity	NPD3072	Approved
0.7097	Intermediate Similarity	NPD5341	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD3626	Phase 3
0.7095	Intermediate Similarity	NPD4177	Approved
0.7095	Intermediate Similarity	NPD4175	Approved
0.7092	Intermediate Similarity	NPD3123	Discovery
0.7089	Intermediate Similarity	NPD1581	Approved
0.7089	Intermediate Similarity	NPD1582	Approved
0.7067	Intermediate Similarity	NPD1330	Phase 2
0.7067	Intermediate Similarity	NPD1329	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD2889	Approved
0.7066	Intermediate Similarity	NPD2890	Approved
0.7066	Intermediate Similarity	NPD2888	Approved
0.7066	Intermediate Similarity	NPD2017	Approved
0.7047	Intermediate Similarity	NPD5263	Approved
0.7034	Intermediate Similarity	NPD4762	Approved
0.7034	Intermediate Similarity	NPD4761	Approved
0.7013	Intermediate Similarity	NPD7728	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD3125	Approved
0.7007	Intermediate Similarity	NPD5367	Discontinued
0.7006	Intermediate Similarity	NPD5298	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6073	Approved
0.6974	Remote Similarity	NPD4791	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD3632	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4676	Approved
0.6918	Remote Similarity	NPD4706	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD3604	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD4567	Approved
0.6909	Remote Similarity	NPD4566	Approved
0.6899	Remote Similarity	NPD1967	Approved
0.6899	Remote Similarity	NPD1968	Approved
0.6899	Remote Similarity	NPD6676	Phase 2
0.6897	Remote Similarity	NPD2852	Approved
0.6894	Remote Similarity	NPD7303	Discontinued
0.6887	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD5725	Approved
0.6883	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD5004	Approved
0.6863	Remote Similarity	NPD8416	Discontinued
0.6852	Remote Similarity	NPD7131	Phase 3
0.68	Remote Similarity	NPD3588	Discontinued
0.6797	Remote Similarity	NPD941	Approved
0.679	Remote Similarity	NPD5638	Approved
0.6788	Remote Similarity	NPD999	Phase 2
0.6776	Remote Similarity	NPD4497	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD6304	Approved
0.6765	Remote Similarity	NPD6303	Approved
0.676	Remote Similarity	NPD5852	Approved
0.676	Remote Similarity	NPD5851	Approved
0.6752	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD5187	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD2160	Approved
0.6733	Remote Similarity	NPD2627	Approved
0.6733	Remote Similarity	NPD2159	Approved
0.6733	Remote Similarity	NPD2626	Approved
0.6733	Remote Similarity	NPD2625	Approved
0.6733	Remote Similarity	NPD2628	Approved
0.6732	Remote Similarity	NPD4619	Approved
0.6732	Remote Similarity	NPD4621	Approved
0.6711	Remote Similarity	NPD4677	Discontinued
0.6709	Remote Similarity	NPD4152	Approved
0.6709	Remote Similarity	NPD7720	Phase 2
0.6708	Remote Similarity	NPD3510	Approved
0.6708	Remote Similarity	NPD3509	Approved
0.6706	Remote Similarity	NPD7133	Discontinued
0.6691	Remote Similarity	NPD855	Approved
0.6691	Remote Similarity	NPD854	Approved
0.6688	Remote Similarity	NPD7086	Phase 2
0.6688	Remote Similarity	NPD7634	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD5077	Approved
0.6685	Remote Similarity	NPD5076	Approved
0.6685	Remote Similarity	NPD6557	Phase 2
0.6667	Remote Similarity	NPD2031	Discontinued
0.6667	Remote Similarity	NPD6325	Discontinued
0.6667	Remote Similarity	NPD3282	Phase 1
0.6667	Remote Similarity	NPD3283	Phase 3
0.6667	Remote Similarity	NPD6119	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD7965	Phase 2
0.6647	Remote Similarity	NPD7964	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD7740	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD4153	Approved
0.6645	Remote Similarity	NPD3040	Approved
0.6644	Remote Similarity	NPD6408	Phase 1
0.6627	Remote Similarity	NPD7267	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD4432	Discontinued
0.6624	Remote Similarity	NPD6294	Approved
0.6624	Remote Similarity	NPD6295	Approved
0.6623	Remote Similarity	NPD5581	Approved
0.6619	Remote Similarity	NPD7130	Phase 3
0.6611	Remote Similarity	NPD3919	Approved
0.6606	Remote Similarity	NPD8315	Phase 1
0.6603	Remote Similarity	NPD8643	Discontinued
0.6603	Remote Similarity	NPD3577	Discontinued
0.6601	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.66	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.66	Remote Similarity	NPD5159	Phase 2
0.66	Remote Similarity	NPD5157	Phase 1
0.6591	Remote Similarity	NPD5484	Approved
0.6591	Remote Similarity	NPD5485	Approved
0.659	Remote Similarity	NPD5137	Approved
0.6587	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD6395	Phase 2
0.6582	Remote Similarity	NPD6865	Phase 2
0.6582	Remote Similarity	NPD6864	Phase 2
0.6581	Remote Similarity	NPD5747	Discontinued
0.6578	Remote Similarity	NPD6253	Approved
0.6577	Remote Similarity	NPD4215	Approved
0.6577	Remote Similarity	NPD3132	Approved
0.6577	Remote Similarity	NPD2610	Approved
0.6577	Remote Similarity	NPD4216	Approved
0.6577	Remote Similarity	NPD2611	Approved
0.6577	Remote Similarity	NPD3131	Approved
0.6577	Remote Similarity	NPD4218	Approved
0.6577	Remote Similarity	NPD2609	Approved
0.6577	Remote Similarity	NPD2612	Approved
0.6577	Remote Similarity	NPD4217	Approved
0.6577	Remote Similarity	NPD2608	Approved
0.6575	Remote Similarity	NPD2855	Approved
0.6575	Remote Similarity	NPD3335	Approved
0.6575	Remote Similarity	NPD1713	Approved
0.6575	Remote Similarity	NPD2854	Approved
0.6575	Remote Similarity	NPD2856	Approved
0.6573	Remote Similarity	NPD480	Approved
0.6564	Remote Similarity	NPD8165	Discontinued
0.6564	Remote Similarity	NPD6631	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD4794	Discontinued
0.6556	Remote Similarity	NPD5577	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD5578	Approved
0.6556	Remote Similarity	NPD3334	Approved
0.6552	Remote Similarity	NPD8124	Phase 3
0.6552	Remote Similarity	NPD8126	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD2583	Phase 2
0.6543	Remote Similarity	NPD6254	Approved
0.6543	Remote Similarity	NPD6256	Approved
0.6543	Remote Similarity	NPD6255	Approved
0.6538	Remote Similarity	NPD5296	Approved
0.6538	Remote Similarity	NPD6623	Phase 3
0.6536	Remote Similarity	NPD5759	Approved
0.6536	Remote Similarity	NPD7828	Discontinued
0.6533	Remote Similarity	NPD5108	Clinical (unspecified phase)

Structure

NPC471680 OpenBabel07101718202D 27 30 0 0 1 0 0 0 0 0999 V2000 2.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 -0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 0.3799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 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 -1.6826 1.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -1.4538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 6 0 0 0 16 14 1 1 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 25 2 0 0 0 0 19 11 1 6 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	73891065
ChEMBL	CHEMBL3104417
ZINC

Physicochemical Properties

Molecular Weight:	402.11
ALogP:	1.0131
MLogP:	2.89
XLogP:	3.324
# Rotatable Bonds:	8
Polar Surface Area:	123.73
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs