NPASS Natural Product

Natural Product: NPC78944

Natural Product ID:	NPC78944
Common Name:	Neojusticin B
IUPAC Name:	9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
Synonyms:
Molecular Formula:	C22H18O7
Standard InCHIKey:	RHTTTZYNBXNPSZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3
Canonical SMILES:	COc1cc2c(c3ccc4c(c3)OCO4)c3COC(=O)c3c(c2cc1OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18042	Geranium nepalense	Species	Geraniaceae	Eukaryota	UNPD*
NPO23835	Swertia angustifolia	Species	Gentianaceae	Eukaryota	UNPD*
NPO20023	Uncaria gambier	Species	Rubiaceae	Eukaryota	UNPD*
NPO16045	Justicia procumbens	Species	Acanthaceae	Eukaryota	PMID[8988600]
NPO23325	Doris verrucosa	Species	Dorididae	Eukaryota	UNPD*
NPO16896	Justicia ciliata	Species	Acanthaceae	Eukaryota	PMID[10425143]
NPO24192	Piptoporus australiensis	Species	Fomitopsidaceae	Eukaryota	UNPD*
NPO22467	Kippistia suaedifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO19177	Euphorbia franckiana	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO796	Diphasiastrum alpinum	Species	Lycopodiaceae	Eukaryota	UNPD*
NPO25670	Aspergillus foveolatus	Species	Aspergillaceae	Eukaryota	UNPD*
NPO23369	Hertia intermedia	Species	Asteraceae	Eukaryota	UNPD*
NPO24448	Haplopappus ciliatus	Species	Asteraceae	Eukaryota	UNPD*
NPO24094	Pelargonium reniforme	Species	Geraniaceae	Eukaryota	UNPD*
NPO13775	Polygala amarella	Species	Polygalaceae	Eukaryota	UNPD*
NPO15580	Justicia simplex	Species	Acanthaceae	Eukaryota	TCM_Taiwan*
NPO16045.1	Justicia procumbens var. leucantha	Varieties	Acanthaceae	Eukaryota	TCM_Taiwan*
NPO23659	Rostellularia procumbens	NA	NA	NA	TCM_Taiwan*

Biological Activity

Activity Type	# Activity
ED50	1
IC50	1

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	50800	nM	8988600
NPT91	Cell Line	KB	Homo sapiens	ED50	>	10.5	ug/ml	3734816

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 NPC78944 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	340
0.1-0.2	1248
0.2-0.3	2265
0.3-0.4	5370
0.4-0.5	7501
0.5-0.6	3027
0.6-0.7	4733
0.7-0.8	5905
0.8-0.85	403
0.85-0.9	63
0.9-0.95	30
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9804	High Similarity	NPC15212
0.9801	High Similarity	NPC115123
0.9801	High Similarity	NPC239113
0.9608	High Similarity	NPC19600
0.9487	High Similarity	NPC22130
0.9487	High Similarity	NPC116838
0.9419	High Similarity	NPC474043
0.9351	High Similarity	NPC234730
0.9308	High Similarity	NPC471923
0.9286	High Similarity	NPC54179
0.9276	High Similarity	NPC475722
0.925	High Similarity	NPC473531
0.925	High Similarity	NPC475453
0.9241	High Similarity	NPC198796
0.9236	High Similarity	NPC65784
0.9211	High Similarity	NPC127827
0.9187	High Similarity	NPC474042
0.9187	High Similarity	NPC174734
0.9172	High Similarity	NPC125713
0.9167	High Similarity	NPC473900
0.9156	High Similarity	NPC118332
0.908	High Similarity	NPC474075
0.908	High Similarity	NPC473697
0.908	High Similarity	NPC471922
0.908	High Similarity	NPC292712
0.908	High Similarity	NPC471921
0.908	High Similarity	NPC129930
0.908	High Similarity	NPC312006
0.908	High Similarity	NPC471920
0.908	High Similarity	NPC20114
0.908	High Similarity	NPC114550
0.9074	High Similarity	NPC117911
0.9024	High Similarity	NPC184624
0.902	High Similarity	NPC181464
0.8987	High Similarity	NPC143328
0.8961	High Similarity	NPC24193
0.8938	High Similarity	NPC258322
0.8938	High Similarity	NPC191352
0.8924	High Similarity	NPC109765
0.8924	High Similarity	NPC301897
0.8916	High Similarity	NPC196771
0.8868	High Similarity	NPC202495
0.8862	High Similarity	NPC35266
0.882	High Similarity	NPC239890
0.882	High Similarity	NPC209411
0.881	High Similarity	NPC275690
0.881	High Similarity	NPC161609
0.8782	High Similarity	NPC149505
0.8743	High Similarity	NPC193377
0.8726	High Similarity	NPC210642
0.8726	High Similarity	NPC13985
0.871	High Similarity	NPC80230
0.871	High Similarity	NPC101755
0.871	High Similarity	NPC304687
0.871	High Similarity	NPC65574
0.871	High Similarity	NPC104024
0.8704	High Similarity	NPC319749
0.8688	High Similarity	NPC261484
0.8679	High Similarity	NPC273578
0.8675	High Similarity	NPC233780
0.8671	High Similarity	NPC104353
0.8667	High Similarity	NPC79322
0.8662	High Similarity	NPC300983
0.8659	High Similarity	NPC474301
0.8655	High Similarity	NPC167045
0.8655	High Similarity	NPC114120
0.865	High Similarity	NPC19948
0.865	High Similarity	NPC280778
0.865	High Similarity	NPC61141
0.8642	High Similarity	NPC47623
0.8634	High Similarity	NPC76458
0.8634	High Similarity	NPC82733
0.8616	High Similarity	NPC308555
0.8599	High Similarity	NPC177476
0.8599	High Similarity	NPC262455
0.858	High Similarity	NPC15764
0.8571	High Similarity	NPC155063
0.8571	High Similarity	NPC72455
0.8562	High Similarity	NPC348849
0.8562	High Similarity	NPC178195
0.8555	High Similarity	NPC286301
0.8555	High Similarity	NPC313063
0.8554	High Similarity	NPC471180
0.8545	High Similarity	NPC477884
0.8543	High Similarity	NPC160425
0.8537	High Similarity	NPC144843
0.8535	High Similarity	NPC40654
0.8535	High Similarity	NPC262804
0.8528	High Similarity	NPC96593
0.8528	High Similarity	NPC139876
0.8528	High Similarity	NPC474770
0.8519	High Similarity	NPC19947
0.8519	High Similarity	NPC207584
0.8516	High Similarity	NPC474036
0.8509	High Similarity	NPC478238
0.8509	High Similarity	NPC254163
0.8503	High Similarity	NPC41853
0.8494	Intermediate Similarity	NPC83049
0.8494	Intermediate Similarity	NPC320471
0.8494	Intermediate Similarity	NPC118162
0.8491	Intermediate Similarity	NPC303519
0.8485	Intermediate Similarity	NPC477689
0.8476	Intermediate Similarity	NPC309335
0.8476	Intermediate Similarity	NPC288149
0.8476	Intermediate Similarity	NPC296540
0.8471	Intermediate Similarity	NPC24257
0.8471	Intermediate Similarity	NPC153620
0.8466	Intermediate Similarity	NPC325122
0.8462	Intermediate Similarity	NPC229787
0.8462	Intermediate Similarity	NPC477881
0.8457	Intermediate Similarity	NPC32373
0.8457	Intermediate Similarity	NPC237946
0.8452	Intermediate Similarity	NPC52598
0.8447	Intermediate Similarity	NPC478213
0.8443	Intermediate Similarity	NPC167479
0.8443	Intermediate Similarity	NPC311912
0.8442	Intermediate Similarity	NPC218092
0.8442	Intermediate Similarity	NPC162851
0.8442	Intermediate Similarity	NPC246474
0.8438	Intermediate Similarity	NPC70320
0.8428	Intermediate Similarity	NPC261322
0.8424	Intermediate Similarity	NPC22324
0.8424	Intermediate Similarity	NPC108767
0.8415	Intermediate Similarity	NPC470637
0.8412	Intermediate Similarity	NPC66804
0.8405	Intermediate Similarity	NPC258644
0.8405	Intermediate Similarity	NPC163527
0.8405	Intermediate Similarity	NPC115281
0.8405	Intermediate Similarity	NPC181168
0.8405	Intermediate Similarity	NPC310206
0.8402	Intermediate Similarity	NPC471181
0.8402	Intermediate Similarity	NPC475964
0.8395	Intermediate Similarity	NPC3273
0.8393	Intermediate Similarity	NPC88557
0.8387	Intermediate Similarity	NPC176586
0.8387	Intermediate Similarity	NPC210354
0.8385	Intermediate Similarity	NPC3744
0.8385	Intermediate Similarity	NPC153008
0.8385	Intermediate Similarity	NPC137125
0.8385	Intermediate Similarity	NPC148497
0.8385	Intermediate Similarity	NPC68882
0.8364	Intermediate Similarity	NPC34376
0.8354	Intermediate Similarity	NPC50430
0.8354	Intermediate Similarity	NPC113055
0.8354	Intermediate Similarity	NPC68619
0.8353	Intermediate Similarity	NPC62640
0.8353	Intermediate Similarity	NPC199357
0.8344	Intermediate Similarity	NPC470932
0.8344	Intermediate Similarity	NPC471305
0.8344	Intermediate Similarity	NPC261090
0.8344	Intermediate Similarity	NPC27106
0.8343	Intermediate Similarity	NPC477571
0.8343	Intermediate Similarity	NPC477883
0.8343	Intermediate Similarity	NPC477573
0.8343	Intermediate Similarity	NPC477572
0.8333	Intermediate Similarity	NPC137920
0.8333	Intermediate Similarity	NPC86455
0.8333	Intermediate Similarity	NPC103197
0.8333	Intermediate Similarity	NPC125134
0.8333	Intermediate Similarity	NPC57211
0.8333	Intermediate Similarity	NPC30009
0.8323	Intermediate Similarity	NPC473732
0.8323	Intermediate Similarity	NPC279061
0.8323	Intermediate Similarity	NPC220577
0.8323	Intermediate Similarity	NPC187923
0.8314	Intermediate Similarity	NPC477882
0.8314	Intermediate Similarity	NPC477880
0.8313	Intermediate Similarity	NPC125991
0.8313	Intermediate Similarity	NPC18284
0.8313	Intermediate Similarity	NPC273021
0.8304	Intermediate Similarity	NPC146803
0.8303	Intermediate Similarity	NPC43971
0.8303	Intermediate Similarity	NPC19554
0.8303	Intermediate Similarity	NPC91634
0.8303	Intermediate Similarity	NPC74749
0.8303	Intermediate Similarity	NPC268718
0.8303	Intermediate Similarity	NPC150943
0.8303	Intermediate Similarity	NPC119910
0.8295	Intermediate Similarity	NPC205721
0.8294	Intermediate Similarity	NPC157522
0.8294	Intermediate Similarity	NPC178737
0.8293	Intermediate Similarity	NPC167098
0.8293	Intermediate Similarity	NPC296044
0.8291	Intermediate Similarity	NPC296575
0.8291	Intermediate Similarity	NPC224687
0.8291	Intermediate Similarity	NPC87295
0.8284	Intermediate Similarity	NPC211309
0.828	Intermediate Similarity	NPC475000
0.828	Intermediate Similarity	NPC15743
0.828	Intermediate Similarity	NPC177644
0.828	Intermediate Similarity	NPC191158
0.8274	Intermediate Similarity	NPC298071
0.8272	Intermediate Similarity	NPC477960
0.8272	Intermediate Similarity	NPC477961
0.8272	Intermediate Similarity	NPC292460
0.8272	Intermediate Similarity	NPC245948
0.8272	Intermediate Similarity	NPC52623
0.8272	Intermediate Similarity	NPC477377
0.8272	Intermediate Similarity	NPC477962
0.8272	Intermediate Similarity	NPC295646

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC78944 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	336
0.1-0.2	885
0.2-0.3	1478
0.3-0.4	2627
0.4-0.5	2058
0.5-0.6	1110
0.6-0.7	502
0.7-0.8	150
0.8-0.85	14
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.865	High Similarity	NPD6232	Discontinued
0.8494	Intermediate Similarity	NPD7473	Discontinued
0.8457	Intermediate Similarity	NPD4966	Approved
0.8457	Intermediate Similarity	NPD4965	Approved
0.8457	Intermediate Similarity	NPD4967	Phase 2
0.8354	Intermediate Similarity	NPD6234	Discontinued
0.8302	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD37	Approved
0.8229	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8228	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD5844	Phase 1
0.8084	Intermediate Similarity	NPD5494	Approved
0.8036	Intermediate Similarity	NPD7199	Phase 2
0.8035	Intermediate Similarity	NPD6559	Discontinued
0.8012	Intermediate Similarity	NPD7228	Approved
0.795	Intermediate Similarity	NPD2532	Approved
0.795	Intermediate Similarity	NPD2534	Approved
0.795	Intermediate Similarity	NPD2533	Approved
0.7941	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7912	Intermediate Similarity	NPD4420	Approved
0.7907	Intermediate Similarity	NPD3818	Discontinued
0.7871	Intermediate Similarity	NPD1933	Approved
0.7844	Intermediate Similarity	NPD3817	Phase 2
0.7841	Intermediate Similarity	NPD8312	Approved
0.7841	Intermediate Similarity	NPD8313	Approved
0.7829	Intermediate Similarity	NPD7240	Approved
0.7811	Intermediate Similarity	NPD919	Approved
0.7784	Intermediate Similarity	NPD7819	Suspended
0.7758	Intermediate Similarity	NPD3226	Approved
0.7742	Intermediate Similarity	NPD5005	Approved
0.7742	Intermediate Similarity	NPD5006	Approved
0.7736	Intermediate Similarity	NPD2346	Discontinued
0.7735	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD2935	Discontinued
0.7654	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD3926	Phase 2
0.7619	Intermediate Similarity	NPD1934	Approved
0.7616	Intermediate Similarity	NPD1247	Approved
0.7616	Intermediate Similarity	NPD6959	Discontinued
0.7614	Intermediate Similarity	NPD7074	Phase 3
0.7588	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD7768	Phase 2
0.7588	Intermediate Similarity	NPD3882	Suspended
0.7584	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD2979	Phase 3
0.7574	Intermediate Similarity	NPD2801	Approved
0.7562	Intermediate Similarity	NPD5404	Approved
0.7562	Intermediate Similarity	NPD5408	Approved
0.7562	Intermediate Similarity	NPD5406	Approved
0.7562	Intermediate Similarity	NPD5405	Approved
0.7562	Intermediate Similarity	NPD2438	Suspended
0.7557	Intermediate Similarity	NPD7054	Approved
0.755	Intermediate Similarity	NPD3705	Approved
0.7545	Intermediate Similarity	NPD7458	Discontinued
0.7545	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD920	Approved
0.7515	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7472	Approved
0.75	Intermediate Similarity	NPD6599	Discontinued
0.75	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD6166	Phase 2
0.7485	Intermediate Similarity	NPD7003	Approved
0.7471	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD8455	Phase 2
0.7456	Intermediate Similarity	NPD7411	Suspended
0.7442	Intermediate Similarity	NPD3749	Approved
0.7434	Intermediate Similarity	NPD1281	Approved
0.7423	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD447	Suspended
0.741	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD8151	Discontinued
0.7391	Intermediate Similarity	NPD3748	Approved
0.7391	Intermediate Similarity	NPD2799	Discontinued
0.7389	Intermediate Similarity	NPD7808	Phase 3
0.7374	Intermediate Similarity	NPD6797	Phase 2
0.7371	Intermediate Similarity	NPD7229	Phase 3
0.7371	Intermediate Similarity	NPD5710	Approved
0.7371	Intermediate Similarity	NPD5711	Approved
0.7368	Intermediate Similarity	NPD1465	Phase 2
0.7362	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD5691	Approved
0.7349	Intermediate Similarity	NPD6799	Approved
0.7346	Intermediate Similarity	NPD2796	Approved
0.7342	Intermediate Similarity	NPD3764	Approved
0.7341	Intermediate Similarity	NPD7075	Discontinued
0.7341	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7783	Phase 2
0.7333	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7251	Discontinued
0.733	Intermediate Similarity	NPD7435	Discontinued
0.7325	Intermediate Similarity	NPD6832	Phase 2
0.7317	Intermediate Similarity	NPD1243	Approved
0.7317	Intermediate Similarity	NPD6674	Discontinued
0.7312	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD6801	Discontinued
0.7305	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD4380	Phase 2
0.7294	Intermediate Similarity	NPD7028	Phase 2
0.729	Intermediate Similarity	NPD1283	Approved
0.7289	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4628	Phase 3
0.7263	Intermediate Similarity	NPD6777	Approved
0.7263	Intermediate Similarity	NPD6781	Approved
0.7263	Intermediate Similarity	NPD6779	Approved
0.7263	Intermediate Similarity	NPD6776	Approved
0.7263	Intermediate Similarity	NPD6778	Approved
0.7263	Intermediate Similarity	NPD6780	Approved
0.7263	Intermediate Similarity	NPD6782	Approved
0.7263	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD6386	Approved
0.7251	Intermediate Similarity	NPD6385	Approved
0.7246	Intermediate Similarity	NPD1511	Approved
0.724	Intermediate Similarity	NPD7680	Approved
0.7239	Intermediate Similarity	NPD2531	Phase 2
0.7238	Intermediate Similarity	NPD7685	Pre-registration
0.7237	Intermediate Similarity	NPD1651	Approved
0.7233	Intermediate Similarity	NPD2313	Discontinued
0.7232	Intermediate Similarity	NPD5242	Approved
0.7225	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD5402	Approved
0.7216	Intermediate Similarity	NPD8127	Discontinued
0.7211	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7870	Phase 2
0.7202	Intermediate Similarity	NPD7871	Phase 2
0.7197	Intermediate Similarity	NPD2798	Approved
0.7195	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6823	Phase 2
0.7175	Intermediate Similarity	NPD3787	Discontinued
0.7169	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD3750	Approved
0.716	Intermediate Similarity	NPD1512	Approved
0.716	Intermediate Similarity	NPD6273	Approved
0.715	Intermediate Similarity	NPD7697	Approved
0.715	Intermediate Similarity	NPD7698	Approved
0.715	Intermediate Similarity	NPD7696	Phase 3
0.7143	Intermediate Similarity	NPD7390	Discontinued
0.7135	Intermediate Similarity	NPD8150	Discontinued
0.7134	Intermediate Similarity	NPD1551	Phase 2
0.7125	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD7177	Discontinued
0.7111	Intermediate Similarity	NPD3751	Discontinued
0.7107	Intermediate Similarity	NPD7874	Approved
0.7107	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD4626	Approved
0.7073	Intermediate Similarity	NPD1510	Phase 2
0.7073	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD1607	Approved
0.705	Intermediate Similarity	NPD7930	Approved
0.7037	Intermediate Similarity	NPD4307	Phase 2
0.7024	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD6798	Discontinued
0.7018	Intermediate Similarity	NPD5403	Approved
0.7005	Intermediate Similarity	NPD7701	Phase 2
0.7	Intermediate Similarity	NPD5401	Approved
0.7	Intermediate Similarity	NPD6534	Approved
0.7	Intermediate Similarity	NPD6535	Approved
0.699	Remote Similarity	NPD7999	Approved
0.6988	Remote Similarity	NPD1471	Phase 3
0.6988	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD2344	Approved
0.6988	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1611	Approved
0.6975	Remote Similarity	NPD8032	Phase 2
0.6964	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD4110	Phase 3
0.6957	Remote Similarity	NPD7039	Approved
0.6957	Remote Similarity	NPD7038	Approved
0.6954	Remote Similarity	NPD6873	Phase 2
0.6952	Remote Similarity	NPD8434	Phase 2
0.6946	Remote Similarity	NPD1549	Phase 2
0.6943	Remote Similarity	NPD8285	Discontinued
0.6939	Remote Similarity	NPD8320	Phase 1
0.6939	Remote Similarity	NPD8319	Approved
0.6933	Remote Similarity	NPD1240	Approved
0.6933	Remote Similarity	NPD4060	Phase 1
0.6932	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD5353	Approved
0.6918	Remote Similarity	NPD1470	Approved
0.6914	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.691	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD2800	Approved
0.69	Remote Similarity	NPD7801	Approved
0.6891	Remote Similarity	NPD7699	Phase 2
0.6891	Remote Similarity	NPD7700	Phase 2
0.689	Remote Similarity	NPD230	Phase 1
0.689	Remote Similarity	NPD6355	Discontinued
0.6889	Remote Similarity	NPD6808	Phase 2
0.6886	Remote Similarity	NPD7266	Discontinued
0.6883	Remote Similarity	NPD5536	Phase 2
0.6879	Remote Similarity	NPD1201	Approved
0.6879	Remote Similarity	NPD1653	Approved

Structure

CID78944 OpenBabel06191715412D 29 33 0 0 0 0 0 0 0 0999 V2000 3.8005 -5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -6.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -4.0827 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 6.2054 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -4.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -5.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -3.0827 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 5.6176 0.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 6 11 2 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 29 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	493173
ChEMBL	CHEMBL455623
ZINC

Physicochemical Properties

Molecular Weight:	394.11
ALogP:	-0.5376
MLogP:	3.11
XLogP:	3.09
# Rotatable Bonds:	7
Polar Surface Area:	72.45
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	29

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