NPASS Natural Product

Natural Product: NPC475594

Natural Product ID:	NPC475594
Common Name:	Phaitanthrins A
IUPAC Name:	6-hydroxy-6-(2-oxopropyl)indolo[2,1-b]quinazolin-12-one
Synonyms:
Molecular Formula:	C18H14N2O3
Standard InCHIKey:	CCFVLTFAPUCNHB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H14N2O3/c1-11(21)10-18(23)13-7-3-5-9-15(13)20-16(22)12-6-2-4-8-14(12)19-17(18)20/h2-9,23H,10H2,1H3
Canonical SMILES:	CC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2
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
NPO4147	Phaius mishmensis	Species	Orchidaceae	Eukaryota				PMID[18507473]

Biological Activity

Activity Type	# Activity
IC50	3
Others	2

Activity Type	# Activity
Cell Line	4
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	ID50	=	0.23	nM	Open TG-GATES in vivo data: Organ Weight
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	28200	nM	23973821
NPT859	Cell Line	HFF	Homo sapiens	TD50	=	11	nM	9917289
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	45400	nM	11325227
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	31400	nM	11325227

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 NPC475594 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	246
0.1-0.2	1330
0.2-0.3	5636
0.3-0.4	8812
0.4-0.5	11354
0.5-0.6	2904
0.6-0.7	543
0.7-0.8	45
0.8-0.85	14
0.85-0.9	0
0.9-0.95	1
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9936	High Similarity	NPC475607
0.9873	High Similarity	NPC474081
0.9688	High Similarity	NPC475761
0.9688	High Similarity	NPC474041
0.9281	High Similarity	NPC473815
0.848	Intermediate Similarity	NPC475685
0.8353	Intermediate Similarity	NPC470548
0.8323	Intermediate Similarity	NPC471130
0.8313	Intermediate Similarity	NPC88970
0.8239	Intermediate Similarity	NPC150308
0.8101	Intermediate Similarity	NPC471196
0.8101	Intermediate Similarity	NPC471195
0.8101	Intermediate Similarity	NPC207554
0.8095	Intermediate Similarity	NPC476231
0.8077	Intermediate Similarity	NPC470787
0.8077	Intermediate Similarity	NPC472540
0.8077	Intermediate Similarity	NPC472539
0.8033	Intermediate Similarity	NPC472541
0.8033	Intermediate Similarity	NPC472542
0.7968	Intermediate Similarity	NPC295548
0.7937	Intermediate Similarity	NPC470786
0.7884	Intermediate Similarity	NPC225400
0.7842	Intermediate Similarity	NPC471155
0.7842	Intermediate Similarity	NPC472538
0.7801	Intermediate Similarity	NPC270241
0.7736	Intermediate Similarity	NPC300299
0.7697	Intermediate Similarity	NPC324445
0.7663	Intermediate Similarity	NPC92803
0.765	Intermediate Similarity	NPC18890
0.7633	Intermediate Similarity	NPC295021
0.7605	Intermediate Similarity	NPC237649
0.7605	Intermediate Similarity	NPC300596
0.7593	Intermediate Similarity	NPC83214
0.7514	Intermediate Similarity	NPC27904
0.7486	Intermediate Similarity	NPC471124
0.745	Intermediate Similarity	NPC248601
0.74	Intermediate Similarity	NPC15384
0.74	Intermediate Similarity	NPC244425
0.7366	Intermediate Similarity	NPC221873
0.7356	Intermediate Similarity	NPC471122
0.7356	Intermediate Similarity	NPC154478
0.7353	Intermediate Similarity	NPC144691
0.7329	Intermediate Similarity	NPC207428
0.7318	Intermediate Similarity	NPC355
0.7313	Intermediate Similarity	NPC471197
0.7277	Intermediate Similarity	NPC471199
0.7277	Intermediate Similarity	NPC471198
0.7267	Intermediate Similarity	NPC316746
0.7259	Intermediate Similarity	NPC285192
0.7241	Intermediate Similarity	NPC84317
0.7232	Intermediate Similarity	NPC189116
0.7202	Intermediate Similarity	NPC106118
0.7198	Intermediate Similarity	NPC471743
0.7186	Intermediate Similarity	NPC2823
0.7173	Intermediate Similarity	NPC198401
0.7135	Intermediate Similarity	NPC204867
0.7128	Intermediate Similarity	NPC471944
0.7126	Intermediate Similarity	NPC471132
0.7126	Intermediate Similarity	NPC472243
0.7056	Intermediate Similarity	NPC182131
0.7035	Intermediate Similarity	NPC243850
0.7025	Intermediate Similarity	NPC257490
0.7024	Intermediate Similarity	NPC315051
0.7006	Intermediate Similarity	NPC122553
0.6995	Remote Similarity	NPC177261
0.6994	Remote Similarity	NPC226662
0.6982	Remote Similarity	NPC471574
0.6944	Remote Similarity	NPC113056
0.6944	Remote Similarity	NPC138293
0.6941	Remote Similarity	NPC472241
0.694	Remote Similarity	NPC318183
0.6928	Remote Similarity	NPC253476
0.6915	Remote Similarity	NPC470317
0.69	Remote Similarity	NPC471191
0.689	Remote Similarity	NPC220851
0.6882	Remote Similarity	NPC43477
0.6878	Remote Similarity	NPC471742
0.6866	Remote Similarity	NPC16249
0.686	Remote Similarity	NPC136002
0.6829	Remote Similarity	NPC150863
0.6826	Remote Similarity	NPC184437
0.6821	Remote Similarity	NPC472242
0.6809	Remote Similarity	NPC88110
0.6802	Remote Similarity	NPC308197
0.68	Remote Similarity	NPC242000
0.6796	Remote Similarity	NPC472117
0.6792	Remote Similarity	NPC291962
0.6792	Remote Similarity	NPC177684
0.6789	Remote Similarity	NPC203635
0.6788	Remote Similarity	NPC314431
0.6788	Remote Similarity	NPC194562
0.6784	Remote Similarity	NPC471164
0.678	Remote Similarity	NPC6865
0.678	Remote Similarity	NPC153980
0.6776	Remote Similarity	NPC472115
0.6776	Remote Similarity	NPC472114
0.677	Remote Similarity	NPC39818
0.6758	Remote Similarity	NPC313757
0.675	Remote Similarity	NPC112373
0.675	Remote Similarity	NPC258531
0.675	Remote Similarity	NPC161956
0.6747	Remote Similarity	NPC314098
0.6743	Remote Similarity	NPC254798
0.674	Remote Similarity	NPC93653
0.6737	Remote Similarity	NPC243058
0.6732	Remote Similarity	NPC72956
0.6728	Remote Similarity	NPC254698
0.6727	Remote Similarity	NPC209389
0.6725	Remote Similarity	NPC242933
0.6722	Remote Similarity	NPC104345
0.672	Remote Similarity	NPC298320
0.6703	Remote Similarity	NPC472118
0.6702	Remote Similarity	NPC21429
0.6702	Remote Similarity	NPC285923
0.6701	Remote Similarity	NPC313293
0.6699	Remote Similarity	NPC471193
0.6699	Remote Similarity	NPC471194
0.6687	Remote Similarity	NPC280807
0.6687	Remote Similarity	NPC472245
0.6686	Remote Similarity	NPC478039
0.6686	Remote Similarity	NPC259678
0.6685	Remote Similarity	NPC117032
0.6683	Remote Similarity	NPC471192
0.6683	Remote Similarity	NPC314648
0.6667	Remote Similarity	NPC314186
0.6667	Remote Similarity	NPC475094
0.6649	Remote Similarity	NPC129624
0.6647	Remote Similarity	NPC231382
0.6646	Remote Similarity	NPC205946
0.6646	Remote Similarity	NPC279385
0.6646	Remote Similarity	NPC179605
0.6633	Remote Similarity	NPC474916
0.6632	Remote Similarity	NPC90415
0.663	Remote Similarity	NPC299582
0.6629	Remote Similarity	NPC154602
0.6614	Remote Similarity	NPC219848
0.6614	Remote Similarity	NPC14849
0.6613	Remote Similarity	NPC469915
0.6611	Remote Similarity	NPC114808
0.6605	Remote Similarity	NPC103292
0.6598	Remote Similarity	NPC206186
0.6595	Remote Similarity	NPC278887
0.6595	Remote Similarity	NPC279527
0.6595	Remote Similarity	NPC214960
0.6592	Remote Similarity	NPC285381
0.6584	Remote Similarity	NPC226143
0.6579	Remote Similarity	NPC256268
0.6574	Remote Similarity	NPC471762
0.657	Remote Similarity	NPC181527
0.6569	Remote Similarity	NPC313796
0.6569	Remote Similarity	NPC313345
0.6569	Remote Similarity	NPC315638
0.6569	Remote Similarity	NPC314855
0.6564	Remote Similarity	NPC268534
0.6557	Remote Similarity	NPC322644
0.6557	Remote Similarity	NPC143457
0.6545	Remote Similarity	NPC470343
0.6545	Remote Similarity	NPC85613
0.6545	Remote Similarity	NPC472244
0.6545	Remote Similarity	NPC39822
0.6543	Remote Similarity	NPC96901
0.6543	Remote Similarity	NPC130931
0.6538	Remote Similarity	NPC113946
0.6537	Remote Similarity	NPC478075
0.6537	Remote Similarity	NPC315545
0.6537	Remote Similarity	NPC314297
0.6531	Remote Similarity	NPC45389
0.6528	Remote Similarity	NPC157931
0.6528	Remote Similarity	NPC257851
0.6527	Remote Similarity	NPC197680
0.6527	Remote Similarity	NPC259098
0.6524	Remote Similarity	NPC283130
0.6524	Remote Similarity	NPC328683
0.6524	Remote Similarity	NPC471943
0.6524	Remote Similarity	NPC322064
0.6522	Remote Similarity	NPC199737
0.6522	Remote Similarity	NPC293458
0.6522	Remote Similarity	NPC314834
0.6508	Remote Similarity	NPC328611
0.6508	Remote Similarity	NPC248862
0.6506	Remote Similarity	NPC250476
0.6503	Remote Similarity	NPC36495
0.65	Remote Similarity	NPC141454
0.6498	Remote Similarity	NPC66777
0.6495	Remote Similarity	NPC476341
0.6495	Remote Similarity	NPC322621
0.6494	Remote Similarity	NPC470301
0.6494	Remote Similarity	NPC316202
0.6492	Remote Similarity	NPC131450
0.6492	Remote Similarity	NPC147298
0.6492	Remote Similarity	NPC182057
0.6491	Remote Similarity	NPC173295
0.6489	Remote Similarity	NPC292265
0.6484	Remote Similarity	NPC29285
0.6482	Remote Similarity	NPC202812
0.6471	Remote Similarity	NPC165599
0.6467	Remote Similarity	NPC315368
0.6455	Remote Similarity	NPC307640
0.6452	Remote Similarity	NPC52059
0.6452	Remote Similarity	NPC470069

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475594 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	556
0.2-0.3	761
0.3-0.4	1135
0.4-0.5	3109
0.5-0.6	2829
0.6-0.7	568
0.7-0.8	25
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
0.7771	Intermediate Similarity	NPD1919	Approved
0.7771	Intermediate Similarity	NPD1920	Approved
0.7636	Intermediate Similarity	NPD6017	Discontinued
0.7624	Intermediate Similarity	NPD5923	Phase 1
0.7514	Intermediate Similarity	NPD1165	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD5042	Phase 1
0.7407	Intermediate Similarity	NPD2791	Discontinued
0.7396	Intermediate Similarity	NPD4939	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD4430	Phase 2
0.7297	Intermediate Similarity	NPD6557	Phase 2
0.7294	Intermediate Similarity	NPD4942	Approved
0.7219	Intermediate Similarity	NPD4515	Suspended
0.7202	Intermediate Similarity	NPD1625	Approved
0.7193	Intermediate Similarity	NPD4888	Discontinued
0.7188	Intermediate Similarity	NPD5515	Phase 2
0.7178	Intermediate Similarity	NPD1541	Approved
0.7151	Intermediate Similarity	NPD2737	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD4412	Phase 2
0.715	Intermediate Similarity	NPD5856	Discontinued
0.7143	Intermediate Similarity	NPD3802	Phase 3
0.7143	Intermediate Similarity	NPD2365	Approved
0.7101	Intermediate Similarity	NPD2820	Phase 3
0.7076	Intermediate Similarity	NPD1524	Phase 1
0.7027	Intermediate Similarity	NPD3239	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD5715	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD3780	Phase 2
0.6979	Remote Similarity	NPD5937	Approved
0.6964	Remote Similarity	NPD1626	Approved
0.6949	Remote Similarity	NPD6855	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD1189	Approved
0.694	Remote Similarity	NPD3776	Discontinued
0.69	Remote Similarity	NPD6260	Discontinued
0.6893	Remote Similarity	NPD7072	Phase 2
0.6859	Remote Similarity	NPD4988	Discontinued
0.6857	Remote Similarity	NPD5748	Phase 2
0.6836	Remote Similarity	NPD5086	Approved
0.6833	Remote Similarity	NPD2506	Approved
0.6818	Remote Similarity	NPD3277	Phase 3
0.681	Remote Similarity	NPD1593	Approved
0.6809	Remote Similarity	NPD3227	Phase 2
0.68	Remote Similarity	NPD4161	Discontinued
0.6798	Remote Similarity	NPD5594	Approved
0.6798	Remote Similarity	NPD5593	Approved
0.6793	Remote Similarity	NPD3376	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD3755	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD2331	Discontinued
0.6784	Remote Similarity	NPD9477	Approved
0.6778	Remote Similarity	NPD4393	Approved
0.6778	Remote Similarity	NPD33	Approved
0.6766	Remote Similarity	NPD1527	Phase 2
0.6765	Remote Similarity	NPD6655	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6395	Phase 2
0.676	Remote Similarity	NPD951	Approved
0.6755	Remote Similarity	NPD3782	Discontinued
0.6754	Remote Similarity	NPD6163	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD2336	Approved
0.6738	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD7855	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD1230	Approved
0.6722	Remote Similarity	NPD7011	Discontinued
0.672	Remote Similarity	NPD4330	Approved
0.672	Remote Similarity	NPD4329	Approved
0.6705	Remote Similarity	NPD979	Approved
0.6705	Remote Similarity	NPD4464	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD2369	Discontinued
0.6702	Remote Similarity	NPD721	Approved
0.6702	Remote Similarity	NPD3792	Approved
0.6685	Remote Similarity	NPD2427	Approved
0.6685	Remote Similarity	NPD3248	Phase 1
0.6684	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD3990	Phase 3
0.6684	Remote Similarity	NPD4948	Discontinued
0.6683	Remote Similarity	NPD7439	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD5882	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1874	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3774	Approved
0.6667	Remote Similarity	NPD3773	Approved
0.6667	Remote Similarity	NPD6487	Approved
0.6667	Remote Similarity	NPD7232	Discontinued
0.6667	Remote Similarity	NPD5591	Approved
0.6667	Remote Similarity	NPD3775	Approved
0.6667	Remote Similarity	NPD1594	Phase 3
0.6667	Remote Similarity	NPD5504	Discontinued
0.6667	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6486	Approved
0.6667	Remote Similarity	NPD1595	Approved
0.665	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD2037	Approved
0.6648	Remote Similarity	NPD2790	Discontinued
0.6648	Remote Similarity	NPD4311	Approved
0.6633	Remote Similarity	NPD8146	Phase 2
0.6633	Remote Similarity	NPD7569	Approved
0.6633	Remote Similarity	NPD7570	Approved
0.6632	Remote Similarity	NPD5445	Approved
0.6632	Remote Similarity	NPD3989	Phase 3
0.663	Remote Similarity	NPD7591	Clinical (unspecified phase)
0.663	Remote Similarity	NPD212	Discontinued
0.6618	Remote Similarity	NPD7225	Discontinued
0.6616	Remote Similarity	NPD2307	Discontinued
0.6614	Remote Similarity	NPD7587	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD4092	Approved
0.6609	Remote Similarity	NPD6301	Phase 2
0.6598	Remote Similarity	NPD6484	Approved
0.6598	Remote Similarity	NPD6483	Approved
0.6597	Remote Similarity	NPD5637	Discontinued
0.6596	Remote Similarity	NPD7662	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD3278	Clinical (unspecified phase)
0.659	Remote Similarity	NPD3434	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD2918	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD2919	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD1271	Clinical (unspecified phase)
0.6576	Remote Similarity	NPD1631	Approved
0.6573	Remote Similarity	NPD5546	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD4091	Approved
0.6561	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD2404	Discontinued
0.6556	Remote Similarity	NPD3229	Phase 2
0.6552	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD6566	Discontinued
0.655	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD4300	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD1619	Phase 3
0.6546	Remote Similarity	NPD3315	Phase 3
0.6545	Remote Similarity	NPD1574	Approved
0.6545	Remote Similarity	NPD6878	Phase 2
0.6545	Remote Similarity	NPD6879	Phase 2
0.6544	Remote Similarity	NPD6199	Discontinued
0.6541	Remote Similarity	NPD7793	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD5430	Discontinued
0.654	Remote Similarity	NPD7878	Phase 2
0.6538	Remote Similarity	NPD7735	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD7795	Phase 2
0.6524	Remote Similarity	NPD478	Approved
0.6522	Remote Similarity	NPD6204	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4871	Phase 2
0.652	Remote Similarity	NPD3947	Discontinued
0.6519	Remote Similarity	NPD1175	Approved
0.6519	Remote Similarity	NPD1514	Discontinued
0.6517	Remote Similarity	NPD8050	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD3423	Phase 2
0.6508	Remote Similarity	NPD3522	Approved
0.6508	Remote Similarity	NPD3422	Phase 3
0.6503	Remote Similarity	NPD4514	Approved
0.6493	Remote Similarity	NPD2812	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD2813	Phase 3
0.6493	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD3999	Approved
0.6492	Remote Similarity	NPD3998	Approved
0.6492	Remote Similarity	NPD3997	Approved
0.6492	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD2470	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD2432	Approved
0.6489	Remote Similarity	NPD2431	Approved
0.6485	Remote Similarity	NPD1640	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD7186	Phase 3
0.648	Remote Similarity	NPD4334	Discontinued
0.6477	Remote Similarity	NPD2387	Approved
0.6477	Remote Similarity	NPD5918	Discontinued
0.6476	Remote Similarity	NPD4562	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD2083	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2454	Approved
0.6471	Remote Similarity	NPD2949	Approved
0.6471	Remote Similarity	NPD2950	Approved
0.6471	Remote Similarity	NPD6740	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2455	Approved
0.6471	Remote Similarity	NPD7086	Phase 2
0.6461	Remote Similarity	NPD7088	Discontinued
0.6457	Remote Similarity	NPD7560	Approved
0.6457	Remote Similarity	NPD6768	Approved
0.6455	Remote Similarity	NPD5997	Discontinued
0.6455	Remote Similarity	NPD3377	Discontinued
0.6453	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD4845	Discontinued
0.6446	Remote Similarity	NPD6320	Approved
0.6445	Remote Similarity	NPD6733	Discontinued
0.6442	Remote Similarity	NPD5860	Discontinued
0.6441	Remote Similarity	NPD5932	Phase 3
0.6441	Remote Similarity	NPD5933	Phase 3
0.6441	Remote Similarity	NPD5931	Phase 3
0.644	Remote Similarity	NPD3994	Approved
0.644	Remote Similarity	NPD3991	Approved
0.644	Remote Similarity	NPD3993	Approved
0.644	Remote Similarity	NPD3992	Approved
0.644	Remote Similarity	NPD3995	Approved
0.644	Remote Similarity	NPD3996	Approved
0.6439	Remote Similarity	NPD5901	Discontinued
0.6438	Remote Similarity	NPD7552	Discontinued
0.6437	Remote Similarity	NPD3391	Approved
0.6436	Remote Similarity	NPD5608	Approved
0.6436	Remote Similarity	NPD1573	Approved
0.6436	Remote Similarity	NPD1575	Approved
0.6436	Remote Similarity	NPD5609	Approved
0.6432	Remote Similarity	NPD1210	Approved
0.6429	Remote Similarity	NPD7463	Clinical (unspecified phase)

Structure

NPC475594 OpenBabel07101718302D 23 26 0 0 1 0 0 0 0 0999 V2000 -2.2294 -3.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -2.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 -0.5352 -3.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -2.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24970702
ChEMBL	CHEMBL508897
ZINC

Physicochemical Properties

Molecular Weight:	306.10
ALogP:	-1.5644
MLogP:	2.89
XLogP:	2.968
# Rotatable Bonds:	4
Polar Surface Area:	69.97
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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