NPASS Natural Product

Natural Product: NPC475933

Natural Product ID:	NPC475933
Common Name:	n.a.
IUPAC Name:
Synonyms:	Celafolin B-2
Molecular Formula:	C26H34O6
Standard InCHIKey:	NUUYNQBWBWOTRO-VTJPJHEDSA-N
Standard InCHI:	InChI=1S/C26H34O6/c1-16-13-20(30-17(2)27)23(29)25(5)21(14-19-15-26(16,25)32-24(19,3)4)31-22(28)12-11-18-9-7-6-8-10-18/h6-12,16,19-21,23,29H,13-15H2,1-5H3/b12-11+/t16-,19-,20+,21+,23+,25-,26+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1O)(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C
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
NPO31542	Celastrus stephanotiifolius	Species	Celastraceae	Eukaryota				PMID[8350085]

Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Cell Line	4
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	86.4	%	6747989
NPT2	Others	Unspecified		Activity	=	100	%	9191970
NPT2	Others	Unspecified		Activity	=	41.6	%	12027764
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80	%	22705001
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	70	%	PubChem BioAssay data set
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80	%	10.6019/CHEMBL1201861
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Activity	=	0	%	15711537

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 NPC475933 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	159
0.1-0.2	744
0.2-0.3	1383
0.3-0.4	3145
0.4-0.5	4815
0.5-0.6	10859
0.6-0.7	8719
0.7-0.8	834
0.8-0.85	137
0.85-0.9	73
0.9-0.95	11
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC470158
0.9916	High Similarity	NPC476971
0.9916	High Similarity	NPC476972
0.9832	High Similarity	NPC476970
0.9746	High Similarity	NPC473871
0.9746	High Similarity	NPC473870
0.9661	High Similarity	NPC473889
0.9576	High Similarity	NPC311175
0.9576	High Similarity	NPC37641
0.9516	High Similarity	NPC476976
0.9496	High Similarity	NPC70973
0.9435	High Similarity	NPC476977
0.9322	High Similarity	NPC473860
0.9262	High Similarity	NPC114927
0.9262	High Similarity	NPC473083
0.9237	High Similarity	NPC84129
0.9187	High Similarity	NPC473111
0.9187	High Similarity	NPC473082
0.9187	High Similarity	NPC473110
0.9008	High Similarity	NPC275592
0.9008	High Similarity	NPC100913
0.8983	High Similarity	NPC473869
0.8952	High Similarity	NPC471758
0.8939	High Similarity	NPC472576
0.8939	High Similarity	NPC41481
0.8939	High Similarity	NPC87448
0.8939	High Similarity	NPC97947
0.8939	High Similarity	NPC118080
0.8939	High Similarity	NPC291599
0.8939	High Similarity	NPC27377
0.888	High Similarity	NPC45821
0.8864	High Similarity	NPC90614
0.8864	High Similarity	NPC171207
0.8864	High Similarity	NPC97667
0.8819	High Similarity	NPC93632
0.8797	High Similarity	NPC16912
0.879	High Similarity	NPC12016
0.8741	High Similarity	NPC475122
0.8741	High Similarity	NPC470152
0.8741	High Similarity	NPC475759
0.8741	High Similarity	NPC241951
0.874	High Similarity	NPC58061
0.872	High Similarity	NPC472373
0.8678	High Similarity	NPC470820
0.8676	High Similarity	NPC470157
0.8676	High Similarity	NPC469349
0.8676	High Similarity	NPC472575
0.8676	High Similarity	NPC473088
0.8676	High Similarity	NPC158663
0.8676	High Similarity	NPC171525
0.8676	High Similarity	NPC471104
0.8676	High Similarity	NPC472568
0.8676	High Similarity	NPC472572
0.8676	High Similarity	NPC184817
0.8676	High Similarity	NPC470159
0.8676	High Similarity	NPC174982
0.8676	High Similarity	NPC29704
0.8676	High Similarity	NPC70403
0.8676	High Similarity	NPC472571
0.8676	High Similarity	NPC96903
0.8676	High Similarity	NPC200471
0.8676	High Similarity	NPC177940
0.8676	High Similarity	NPC476973
0.8667	High Similarity	NPC163087
0.8651	High Similarity	NPC284022
0.8629	High Similarity	NPC473439
0.8629	High Similarity	NPC300827
0.8626	High Similarity	NPC474608
0.8615	High Similarity	NPC80599
0.8603	High Similarity	NPC472570
0.8603	High Similarity	NPC25768
0.8603	High Similarity	NPC472573
0.8603	High Similarity	NPC188865
0.8603	High Similarity	NPC11685
0.8603	High Similarity	NPC163719
0.8603	High Similarity	NPC95265
0.8603	High Similarity	NPC70716
0.8603	High Similarity	NPC57628
0.8603	High Similarity	NPC95810
0.8603	High Similarity	NPC476974
0.8603	High Similarity	NPC125106
0.8603	High Similarity	NPC472569
0.8594	High Similarity	NPC230331
0.8582	High Similarity	NPC472547
0.8571	High Similarity	NPC470815
0.8571	High Similarity	NPC39549
0.8561	High Similarity	NPC195647
0.8561	High Similarity	NPC291638
0.8561	High Similarity	NPC66761
0.8561	High Similarity	NPC472577
0.8561	High Similarity	NPC17877
0.856	High Similarity	NPC475328
0.854	High Similarity	NPC277053
0.854	High Similarity	NPC301946
0.8496	Intermediate Similarity	NPC472545
0.8496	Intermediate Similarity	NPC472551
0.8489	Intermediate Similarity	NPC266265
0.8489	Intermediate Similarity	NPC476975
0.8489	Intermediate Similarity	NPC301556
0.8489	Intermediate Similarity	NPC473215
0.8489	Intermediate Similarity	NPC471101
0.8489	Intermediate Similarity	NPC270590
0.8489	Intermediate Similarity	NPC92293
0.8478	Intermediate Similarity	NPC474935
0.8467	Intermediate Similarity	NPC471912
0.8467	Intermediate Similarity	NPC80895
0.8456	Intermediate Similarity	NPC34012
0.8456	Intermediate Similarity	NPC473755
0.8456	Intermediate Similarity	NPC475513
0.8433	Intermediate Similarity	NPC183122
0.8433	Intermediate Similarity	NPC283375
0.8429	Intermediate Similarity	NPC470245
0.8429	Intermediate Similarity	NPC473214
0.8417	Intermediate Similarity	NPC281717
0.8413	Intermediate Similarity	NPC473749
0.8406	Intermediate Similarity	NPC472556
0.8394	Intermediate Similarity	NPC91703
0.8387	Intermediate Similarity	NPC89324
0.8382	Intermediate Similarity	NPC224491
0.8372	Intermediate Similarity	NPC171007
0.8372	Intermediate Similarity	NPC190849
0.837	Intermediate Similarity	NPC210591
0.837	Intermediate Similarity	NPC475652
0.837	Intermediate Similarity	NPC214550
0.8369	Intermediate Similarity	NPC471103
0.8369	Intermediate Similarity	NPC470153
0.8357	Intermediate Similarity	NPC474564
0.8333	Intermediate Similarity	NPC38696
0.8333	Intermediate Similarity	NPC471139
0.8321	Intermediate Similarity	NPC473443
0.8321	Intermediate Similarity	NPC147561
0.8321	Intermediate Similarity	NPC140021
0.8321	Intermediate Similarity	NPC475138
0.832	Intermediate Similarity	NPC470814
0.8309	Intermediate Similarity	NPC211137
0.8309	Intermediate Similarity	NPC48017
0.8309	Intermediate Similarity	NPC473081
0.8309	Intermediate Similarity	NPC473613
0.8309	Intermediate Similarity	NPC476094
0.8309	Intermediate Similarity	NPC473060
0.8309	Intermediate Similarity	NPC4341
0.8309	Intermediate Similarity	NPC200592
0.8309	Intermediate Similarity	NPC147880
0.8309	Intermediate Similarity	NPC473085
0.8309	Intermediate Similarity	NPC184747
0.8309	Intermediate Similarity	NPC473112
0.8309	Intermediate Similarity	NPC473109
0.8309	Intermediate Similarity	NPC43241
0.8309	Intermediate Similarity	NPC473758
0.8298	Intermediate Similarity	NPC475218
0.8298	Intermediate Similarity	NPC70236
0.8298	Intermediate Similarity	NPC475447
0.8298	Intermediate Similarity	NPC476092
0.8261	Intermediate Similarity	NPC477894
0.8244	Intermediate Similarity	NPC225103
0.8239	Intermediate Similarity	NPC51602
0.8214	Intermediate Similarity	NPC240115
0.8214	Intermediate Similarity	NPC473602
0.8214	Intermediate Similarity	NPC478263
0.8201	Intermediate Similarity	NPC34943
0.8195	Intermediate Similarity	NPC209851
0.8194	Intermediate Similarity	NPC34066
0.8188	Intermediate Similarity	NPC472546
0.8182	Intermediate Similarity	NPC472388
0.8182	Intermediate Similarity	NPC477905
0.8182	Intermediate Similarity	NPC472548
0.8169	Intermediate Similarity	NPC469448
0.8168	Intermediate Similarity	NPC195224
0.8156	Intermediate Similarity	NPC217918
0.8156	Intermediate Similarity	NPC473760
0.8148	Intermediate Similarity	NPC477893
0.8148	Intermediate Similarity	NPC477896
0.8145	Intermediate Similarity	NPC476476
0.8143	Intermediate Similarity	NPC92867
0.8143	Intermediate Similarity	NPC127857
0.8143	Intermediate Similarity	NPC311825
0.8143	Intermediate Similarity	NPC478264
0.8138	Intermediate Similarity	NPC106895
0.8129	Intermediate Similarity	NPC270498
0.8129	Intermediate Similarity	NPC191082
0.8129	Intermediate Similarity	NPC473673
0.8129	Intermediate Similarity	NPC246480
0.8129	Intermediate Similarity	NPC147217
0.8129	Intermediate Similarity	NPC177340
0.8129	Intermediate Similarity	NPC139067
0.8129	Intermediate Similarity	NPC475429
0.812	Intermediate Similarity	NPC472418
0.8112	Intermediate Similarity	NPC469415
0.8099	Intermediate Similarity	NPC81698
0.8099	Intermediate Similarity	NPC60509
0.8099	Intermediate Similarity	NPC250046
0.8092	Intermediate Similarity	NPC5486
0.8085	Intermediate Similarity	NPC48599
0.8085	Intermediate Similarity	NPC20255
0.8085	Intermediate Similarity	NPC209592
0.8074	Intermediate Similarity	NPC48929
0.8071	Intermediate Similarity	NPC51314
0.8071	Intermediate Similarity	NPC470231
0.8071	Intermediate Similarity	NPC67777
0.8069	Intermediate Similarity	NPC21410

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475933 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	658
0.2-0.3	1239
0.3-0.4	2883
0.4-0.5	2373
0.5-0.6	1496
0.6-0.7	324
0.7-0.8	24
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
0.7817	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD7741	Discontinued
0.7578	Intermediate Similarity	NPD4198	Discontinued
0.7557	Intermediate Similarity	NPD5126	Approved
0.7557	Intermediate Similarity	NPD5125	Phase 3
0.7482	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD7236	Approved
0.7266	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD6647	Phase 2
0.7152	Intermediate Similarity	NPD7239	Suspended
0.7143	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6685	Approved
0.7099	Intermediate Similarity	NPD2629	Approved
0.7091	Intermediate Similarity	NPD8407	Phase 2
0.7081	Intermediate Similarity	NPD7799	Discontinued
0.7077	Intermediate Similarity	NPD7094	Approved
0.7077	Intermediate Similarity	NPD6858	Approved
0.7068	Intermediate Similarity	NPD7516	Approved
0.7055	Intermediate Similarity	NPD7266	Discontinued
0.7042	Intermediate Similarity	NPD7961	Discontinued
0.7027	Intermediate Similarity	NPD8166	Discontinued
0.7016	Intermediate Similarity	NPD5344	Discontinued
0.7012	Intermediate Similarity	NPD8368	Discontinued
0.7006	Intermediate Similarity	NPD8434	Phase 2
0.6992	Remote Similarity	NPD7327	Approved
0.6992	Remote Similarity	NPD7328	Approved
0.6981	Remote Similarity	NPD8127	Discontinued
0.698	Remote Similarity	NPD6190	Approved
0.6939	Remote Similarity	NPD5763	Approved
0.6939	Remote Similarity	NPD5762	Approved
0.6935	Remote Similarity	NPD6648	Approved
0.6929	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD5765	Approved
0.6899	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD6010	Discontinued
0.6879	Remote Similarity	NPD5736	Approved
0.6875	Remote Similarity	NPD4140	Approved
0.6859	Remote Similarity	NPD37	Approved
0.6857	Remote Similarity	NPD3094	Phase 2
0.6855	Remote Similarity	NPD7638	Approved
0.6845	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD7503	Approved
0.6835	Remote Similarity	NPD4965	Approved
0.6835	Remote Similarity	NPD4967	Phase 2
0.6835	Remote Similarity	NPD4966	Approved
0.6824	Remote Similarity	NPD8360	Approved
0.6824	Remote Similarity	NPD8435	Approved
0.6824	Remote Similarity	NPD8361	Approved
0.68	Remote Similarity	NPD7639	Approved
0.68	Remote Similarity	NPD7640	Approved
0.68	Remote Similarity	NPD4628	Phase 3
0.6797	Remote Similarity	NPD5048	Discontinued
0.6794	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6234	Discontinued
0.6742	Remote Similarity	NPD6912	Phase 3
0.6739	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.673	Remote Similarity	NPD7057	Phase 3
0.673	Remote Similarity	NPD7058	Phase 2
0.672	Remote Similarity	NPD4225	Approved
0.6719	Remote Similarity	NPD5909	Discontinued
0.6715	Remote Similarity	NPD8380	Approved
0.6715	Remote Similarity	NPD8335	Approved
0.6715	Remote Similarity	NPD8378	Approved
0.6715	Remote Similarity	NPD8379	Approved
0.6715	Remote Similarity	NPD8296	Approved
0.6712	Remote Similarity	NPD5735	Approved
0.6706	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD7610	Discontinued
0.6691	Remote Similarity	NPD3092	Approved
0.669	Remote Similarity	NPD6663	Approved
0.6689	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7008	Discontinued
0.6667	Remote Similarity	NPD7228	Approved
0.6667	Remote Similarity	NPD7798	Approved
0.6667	Remote Similarity	NPD7095	Approved
0.6642	Remote Similarity	NPD8377	Approved
0.6642	Remote Similarity	NPD8294	Approved
0.6641	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD5844	Phase 1
0.6623	Remote Similarity	NPD6674	Discontinued
0.6621	Remote Similarity	NPD3764	Approved
0.6617	Remote Similarity	NPD969	Suspended
0.6613	Remote Similarity	NPD6049	Phase 2
0.6613	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD5124	Phase 1
0.6594	Remote Similarity	NPD8033	Approved
0.6593	Remote Similarity	NPD5951	Approved
0.6591	Remote Similarity	NPD2067	Discontinued
0.6591	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD8485	Approved
0.6581	Remote Similarity	NPD6273	Approved
0.6565	Remote Similarity	NPD6686	Approved
0.6547	Remote Similarity	NPD3095	Discontinued
0.6541	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD4060	Phase 1
0.6531	Remote Similarity	NPD3620	Phase 2
0.6531	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD6637	Approved
0.6522	Remote Similarity	NPD3091	Approved
0.6516	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD8150	Discontinued
0.651	Remote Similarity	NPD7097	Phase 1
0.651	Remote Similarity	NPD41	Approved
0.651	Remote Similarity	NPD5886	Approved
0.6509	Remote Similarity	NPD7240	Approved
0.6507	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD6355	Discontinued
0.648	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD7199	Phase 2
0.6458	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD5926	Approved
0.6439	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD3027	Phase 3
0.6434	Remote Similarity	NPD8651	Approved
0.6423	Remote Similarity	NPD7115	Discovery
0.6417	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD7507	Approved
0.6406	Remote Similarity	NPD2066	Phase 3
0.6405	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD1652	Phase 2
0.64	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD5760	Phase 2
0.6398	Remote Similarity	NPD5761	Phase 2
0.6398	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD1653	Approved
0.6391	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD7319	Approved
0.6382	Remote Similarity	NPD6004	Phase 3
0.6382	Remote Similarity	NPD6002	Phase 3
0.6382	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD6005	Phase 3
0.6382	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD7497	Discontinued
0.6364	Remote Similarity	NPD4110	Phase 3
0.6364	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5327	Phase 3
0.6364	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD7305	Phase 1
0.6357	Remote Similarity	NPD5691	Approved
0.6352	Remote Similarity	NPD7458	Discontinued
0.6352	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD6233	Phase 2
0.635	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD6653	Approved
0.6333	Remote Similarity	NPD6353	Approved
0.6319	Remote Similarity	NPD6696	Suspended
0.6319	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD6764	Approved
0.6316	Remote Similarity	NPD6765	Approved
0.6312	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD6599	Discontinued
0.6312	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD4626	Approved
0.6311	Remote Similarity	NPD1282	Approved
0.631	Remote Similarity	NPD7473	Discontinued
0.6309	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD1613	Approved
0.6308	Remote Similarity	NPD7632	Discontinued
0.6306	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD7157	Approved
0.6301	Remote Similarity	NPD2861	Phase 2
0.6296	Remote Similarity	NPD7819	Suspended
0.6296	Remote Similarity	NPD8455	Phase 2
0.629	Remote Similarity	NPD7838	Discovery
0.6287	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD7985	Registered
0.6284	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD6798	Discontinued
0.6282	Remote Similarity	NPD5058	Phase 3
0.628	Remote Similarity	NPD7075	Discontinued
0.6275	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD2182	Approved
0.6268	Remote Similarity	NPD3496	Discontinued
0.626	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.626	Remote Similarity	NPD1929	Approved
0.626	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.626	Remote Similarity	NPD1930	Approved
0.6259	Remote Similarity	NPD4908	Phase 1
0.6259	Remote Similarity	NPD7055	Discontinued
0.6258	Remote Similarity	NPD7003	Approved
0.625	Remote Similarity	NPD7033	Discontinued
0.625	Remote Similarity	NPD3971	Phase 1
0.625	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.625	Remote Similarity	NPD7876	Discontinued
0.6243	Remote Similarity	NPD8312	Approved
0.6243	Remote Similarity	NPD8313	Approved
0.6242	Remote Similarity	NPD7715	Approved
0.6242	Remote Similarity	NPD7714	Approved
0.6242	Remote Similarity	NPD4404	Approved
0.6242	Remote Similarity	NPD8032	Phase 2
0.6234	Remote Similarity	NPD2424	Discontinued
0.6233	Remote Similarity	NPD4624	Approved

Structure

NPC475933 OpenBabel07101719132D 32 35 0 0 1 0 0 0 0 0999 V2000 -2.4616 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 3.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -1.1194 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 -1.5060 0.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5204 2.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6577 1.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3049 -0.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0370 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 0.7064 0.0000 C 0 0 1 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 -0.2900 0.0043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2535 1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 1.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 0.0987 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 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 26 1 6 0 0 0 17 27 2 0 0 0 0 17 30 1 0 0 0 0 19 14 1 6 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 6 0 0 0 21 25 1 1 0 0 0 21 31 1 0 0 0 0 22 28 2 0 0 0 0 22 31 1 0 0 0 0 23 25 1 6 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 1 0 0 0 26 15 1 6 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584404
ChEMBL	CHEMBL518833
ZINC

Physicochemical Properties

Molecular Weight:	442.24
ALogP:	0.4055
MLogP:	3.66
XLogP:	6.334
# Rotatable Bonds:	12
Polar Surface Area:	82.06
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	32

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