NPASS Natural Product

Natural Product: NPC161544

Natural Product ID:	NPC161544
Common Name:	n.a.
IUPAC Name:
Synonyms:	3-O-Methylconstrictosine
Molecular Formula:	C18H15NO3
Standard InCHIKey:	BQMAYEDHEJQSJP-WPPHXWGXSA-N
Standard InCHI:	InChI=1S/C18H15NO3/c1-22-16-4-5-17-13(9-16)6-7-19-11-14-8-15(20)3-2-12(14)10-18(17)21/h2-9,11,20H,10H2,1H3/b7-6-,19-11+
Canonical SMILES:	COc1ccc2c(c1)/C=CN=Cc1c(CC2=O)ccc(c1)O
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
NPO33321	aristolochia constricta	Species	Aristolochiaceae	Eukaryota				PMID[9392875]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Tissue	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT548	Tissue	Ileum	Cavia porcellus	IC50	=	85000	nM	20855208
NPT548	Tissue	Ileum	Cavia porcellus	IC50	=	86000	nM	20884208
NPT548	Tissue	Ileum	Cavia porcellus	IC50	=	59000	nM	25798528

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 NPC161544 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	161
0.1-0.2	1149
0.2-0.3	2760
0.3-0.4	8484
0.4-0.5	3839
0.5-0.6	6254
0.6-0.7	7562
0.7-0.8	672
0.8-0.85	4
0.85-0.9	1
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9571	High Similarity	NPC80928
0.9281	High Similarity	NPC249899
0.9034	High Similarity	NPC290404
0.875	High Similarity	NPC33011
0.8108	Intermediate Similarity	NPC471316
0.8077	Intermediate Similarity	NPC58661
0.8052	Intermediate Similarity	NPC153644
0.8052	Intermediate Similarity	NPC470019
0.7834	Intermediate Similarity	NPC478189
0.7793	Intermediate Similarity	NPC177925
0.7714	Intermediate Similarity	NPC469954
0.7703	Intermediate Similarity	NPC245395
0.7703	Intermediate Similarity	NPC66905
0.7677	Intermediate Similarity	NPC229218
0.7677	Intermediate Similarity	NPC176030
0.7677	Intermediate Similarity	NPC192597
0.7677	Intermediate Similarity	NPC49108
0.7677	Intermediate Similarity	NPC141817
0.7677	Intermediate Similarity	NPC169214
0.7662	Intermediate Similarity	NPC908
0.7662	Intermediate Similarity	NPC138438
0.7643	Intermediate Similarity	NPC19290
0.76	Intermediate Similarity	NPC183103
0.7564	Intermediate Similarity	NPC103752
0.7551	Intermediate Similarity	NPC474737
0.7548	Intermediate Similarity	NPC28398
0.7534	Intermediate Similarity	NPC30216
0.7532	Intermediate Similarity	NPC478019
0.7529	Intermediate Similarity	NPC207721
0.7516	Intermediate Similarity	NPC471670
0.75	Intermediate Similarity	NPC16651
0.75	Intermediate Similarity	NPC32163
0.7484	Intermediate Similarity	NPC472368
0.7484	Intermediate Similarity	NPC470407
0.7483	Intermediate Similarity	NPC43275
0.7483	Intermediate Similarity	NPC164236
0.7483	Intermediate Similarity	NPC309717
0.7483	Intermediate Similarity	NPC128348
0.7483	Intermediate Similarity	NPC189106
0.7483	Intermediate Similarity	NPC112192
0.7483	Intermediate Similarity	NPC477407
0.7483	Intermediate Similarity	NPC66384
0.7482	Intermediate Similarity	NPC231717
0.7468	Intermediate Similarity	NPC24394
0.7468	Intermediate Similarity	NPC473391
0.7468	Intermediate Similarity	NPC472367
0.7468	Intermediate Similarity	NPC213603
0.7468	Intermediate Similarity	NPC472364
0.7468	Intermediate Similarity	NPC476333
0.7467	Intermediate Similarity	NPC247779
0.7452	Intermediate Similarity	NPC18714
0.7452	Intermediate Similarity	NPC69755
0.7452	Intermediate Similarity	NPC250755
0.7451	Intermediate Similarity	NPC89504
0.7451	Intermediate Similarity	NPC95485
0.7451	Intermediate Similarity	NPC88065
0.7451	Intermediate Similarity	NPC22644
0.745	Intermediate Similarity	NPC2596
0.7448	Intermediate Similarity	NPC120545
0.7447	Intermediate Similarity	NPC303370
0.7447	Intermediate Similarity	NPC322197
0.7436	Intermediate Similarity	NPC472366
0.7436	Intermediate Similarity	NPC109232
0.7432	Intermediate Similarity	NPC179777
0.7421	Intermediate Similarity	NPC73416
0.7421	Intermediate Similarity	NPC160777
0.7419	Intermediate Similarity	NPC23870
0.7417	Intermediate Similarity	NPC239134
0.7417	Intermediate Similarity	NPC164295
0.741	Intermediate Similarity	NPC23332
0.7405	Intermediate Similarity	NPC46161
0.7405	Intermediate Similarity	NPC239608
0.7405	Intermediate Similarity	NPC310340
0.7405	Intermediate Similarity	NPC46880
0.7403	Intermediate Similarity	NPC324929
0.7403	Intermediate Similarity	NPC141934
0.74	Intermediate Similarity	NPC304622
0.7397	Intermediate Similarity	NPC91478
0.7397	Intermediate Similarity	NPC217756
0.7386	Intermediate Similarity	NPC274876
0.7386	Intermediate Similarity	NPC27643
0.7383	Intermediate Similarity	NPC428300
0.7383	Intermediate Similarity	NPC470841
0.7383	Intermediate Similarity	NPC123228
0.7383	Intermediate Similarity	NPC5018
0.7383	Intermediate Similarity	NPC123722
0.7383	Intermediate Similarity	NPC151167
0.7383	Intermediate Similarity	NPC276466
0.7379	Intermediate Similarity	NPC83279
0.7372	Intermediate Similarity	NPC1268
0.7368	Intermediate Similarity	NPC312560
0.7368	Intermediate Similarity	NPC308037
0.7368	Intermediate Similarity	NPC64359
0.7368	Intermediate Similarity	NPC262359
0.7368	Intermediate Similarity	NPC313618
0.7358	Intermediate Similarity	NPC19896
0.7355	Intermediate Similarity	NPC186647
0.7351	Intermediate Similarity	NPC27659
0.7351	Intermediate Similarity	NPC470725
0.7346	Intermediate Similarity	NPC80370
0.7342	Intermediate Similarity	NPC201297
0.7342	Intermediate Similarity	NPC182255
0.7342	Intermediate Similarity	NPC94076
0.7338	Intermediate Similarity	NPC183648
0.7338	Intermediate Similarity	NPC281513
0.7338	Intermediate Similarity	NPC286336
0.7338	Intermediate Similarity	NPC22222
0.7333	Intermediate Similarity	NPC96024
0.7329	Intermediate Similarity	NPC126767
0.7329	Intermediate Similarity	NPC289042
0.7329	Intermediate Similarity	NPC312929
0.7329	Intermediate Similarity	NPC245584
0.7329	Intermediate Similarity	NPC469539
0.7329	Intermediate Similarity	NPC58373
0.7329	Intermediate Similarity	NPC56433
0.7329	Intermediate Similarity	NPC469540
0.7329	Intermediate Similarity	NPC77903
0.7329	Intermediate Similarity	NPC190648
0.7329	Intermediate Similarity	NPC118027
0.7329	Intermediate Similarity	NPC17101
0.732	Intermediate Similarity	NPC257756
0.732	Intermediate Similarity	NPC205468
0.732	Intermediate Similarity	NPC87231
0.732	Intermediate Similarity	NPC470406
0.732	Intermediate Similarity	NPC212631
0.732	Intermediate Similarity	NPC129132
0.7315	Intermediate Similarity	NPC474264
0.7315	Intermediate Similarity	NPC90128
0.7315	Intermediate Similarity	NPC303680
0.7315	Intermediate Similarity	NPC84076
0.731	Intermediate Similarity	NPC198075
0.7308	Intermediate Similarity	NPC116632
0.7308	Intermediate Similarity	NPC181124
0.7308	Intermediate Similarity	NPC475104
0.7308	Intermediate Similarity	NPC294409
0.7308	Intermediate Similarity	NPC212767
0.7308	Intermediate Similarity	NPC7013
0.7308	Intermediate Similarity	NPC162680
0.7308	Intermediate Similarity	NPC303644
0.7308	Intermediate Similarity	NPC209560
0.7308	Intermediate Similarity	NPC470962
0.7308	Intermediate Similarity	NPC62735
0.7301	Intermediate Similarity	NPC295977
0.7301	Intermediate Similarity	NPC290954
0.7301	Intermediate Similarity	NPC58310
0.7301	Intermediate Similarity	NPC255641
0.7301	Intermediate Similarity	NPC85131
0.7297	Intermediate Similarity	NPC111088
0.7296	Intermediate Similarity	NPC50954
0.7296	Intermediate Similarity	NPC53016
0.7296	Intermediate Similarity	NPC84266
0.729	Intermediate Similarity	NPC163029
0.729	Intermediate Similarity	NPC131039
0.7284	Intermediate Similarity	NPC172329
0.7284	Intermediate Similarity	NPC216624
0.7284	Intermediate Similarity	NPC2569
0.7278	Intermediate Similarity	NPC124365
0.7278	Intermediate Similarity	NPC11056
0.7278	Intermediate Similarity	NPC275734
0.7278	Intermediate Similarity	NPC84273
0.7278	Intermediate Similarity	NPC110419
0.7273	Intermediate Similarity	NPC192304
0.7273	Intermediate Similarity	NPC139813
0.7273	Intermediate Similarity	NPC144662
0.7273	Intermediate Similarity	NPC242294
0.7273	Intermediate Similarity	NPC175098
0.7273	Intermediate Similarity	NPC159623
0.7273	Intermediate Similarity	NPC472365
0.7273	Intermediate Similarity	NPC263670
0.7273	Intermediate Similarity	NPC204960
0.7273	Intermediate Similarity	NPC28753
0.7273	Intermediate Similarity	NPC337373
0.7273	Intermediate Similarity	NPC56031
0.7273	Intermediate Similarity	NPC294593
0.7273	Intermediate Similarity	NPC18877
0.7273	Intermediate Similarity	NPC188646
0.7273	Intermediate Similarity	NPC312318
0.7273	Intermediate Similarity	NPC144051
0.7273	Intermediate Similarity	NPC82225
0.7273	Intermediate Similarity	NPC20560
0.7267	Intermediate Similarity	NPC225173
0.7267	Intermediate Similarity	NPC163846
0.7261	Intermediate Similarity	NPC55162
0.7261	Intermediate Similarity	NPC223336
0.7261	Intermediate Similarity	NPC90665
0.7261	Intermediate Similarity	NPC279668
0.7261	Intermediate Similarity	NPC278323
0.7261	Intermediate Similarity	NPC21350
0.7261	Intermediate Similarity	NPC309154
0.7261	Intermediate Similarity	NPC12175
0.726	Intermediate Similarity	NPC225245
0.7256	Intermediate Similarity	NPC78505
0.7256	Intermediate Similarity	NPC302783
0.7256	Intermediate Similarity	NPC473201
0.7256	Intermediate Similarity	NPC230848
0.7256	Intermediate Similarity	NPC144283
0.7256	Intermediate Similarity	NPC472838
0.7256	Intermediate Similarity	NPC306011
0.7256	Intermediate Similarity	NPC118427
0.7256	Intermediate Similarity	NPC115324

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC161544 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	152
0.1-0.2	781
0.2-0.3	872
0.3-0.4	1772
0.4-0.5	2695
0.5-0.6	2066
0.6-0.7	785
0.7-0.8	38
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
0.7534	Intermediate Similarity	NPD1876	Approved
0.7517	Intermediate Similarity	NPD3972	Approved
0.7372	Intermediate Similarity	NPD3655	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD1240	Approved
0.7347	Intermediate Similarity	NPD1669	Approved
0.7308	Intermediate Similarity	NPD2344	Approved
0.7297	Intermediate Similarity	NPD1283	Approved
0.7294	Intermediate Similarity	NPD6894	Phase 1
0.7273	Intermediate Similarity	NPD1607	Approved
0.7255	Intermediate Similarity	NPD3140	Approved
0.7255	Intermediate Similarity	NPD3142	Approved
0.7244	Intermediate Similarity	NPD4476	Approved
0.7244	Intermediate Similarity	NPD2935	Discontinued
0.7244	Intermediate Similarity	NPD4477	Approved
0.7241	Intermediate Similarity	NPD1651	Approved
0.7229	Intermediate Similarity	NPD5978	Approved
0.7229	Intermediate Similarity	NPD5977	Approved
0.7229	Intermediate Similarity	NPD2379	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD7577	Discontinued
0.7184	Intermediate Similarity	NPD3823	Discontinued
0.7179	Intermediate Similarity	NPD1510	Phase 2
0.7152	Intermediate Similarity	NPD9494	Approved
0.7125	Intermediate Similarity	NPD2309	Approved
0.7108	Intermediate Similarity	NPD3812	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6862	Phase 2
0.7095	Intermediate Similarity	NPD1281	Approved
0.7086	Intermediate Similarity	NPD2798	Approved
0.7063	Intermediate Similarity	NPD4628	Phase 3
0.7063	Intermediate Similarity	NPD3750	Approved
0.7063	Intermediate Similarity	NPD7003	Approved
0.7047	Intermediate Similarity	NPD1608	Approved
0.7044	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD2651	Approved
0.703	Intermediate Similarity	NPD2649	Approved
0.7018	Intermediate Similarity	NPD2821	Approved
0.7013	Intermediate Similarity	NPD3764	Approved
0.7	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD2346	Discontinued
0.6974	Remote Similarity	NPD6584	Phase 3
0.6971	Remote Similarity	NPD3965	Phase 1
0.6966	Remote Similarity	NPD709	Approved
0.6964	Remote Similarity	NPD7819	Suspended
0.6962	Remote Similarity	NPD2799	Discontinued
0.6954	Remote Similarity	NPD2922	Phase 1
0.6951	Remote Similarity	NPD6273	Approved
0.6944	Remote Similarity	NPD1241	Discontinued
0.6943	Remote Similarity	NPD4097	Suspended
0.6939	Remote Similarity	NPD9545	Approved
0.6937	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD1549	Phase 2
0.6935	Remote Similarity	NPD7565	Approved
0.6933	Remote Similarity	NPD2233	Approved
0.6933	Remote Similarity	NPD2232	Approved
0.6933	Remote Similarity	NPD2230	Approved
0.6923	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7177	Discontinued
0.6913	Remote Similarity	NPD3847	Discontinued
0.6909	Remote Similarity	NPD7131	Phase 3
0.6909	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6280	Approved
0.6905	Remote Similarity	NPD6279	Approved
0.689	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD1755	Approved
0.6886	Remote Similarity	NPD6502	Phase 2
0.6875	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD7546	Discontinued
0.6867	Remote Similarity	NPD1201	Approved
0.6855	Remote Similarity	NPD4108	Discontinued
0.6846	Remote Similarity	NPD2667	Approved
0.6846	Remote Similarity	NPD4626	Approved
0.6846	Remote Similarity	NPD17	Approved
0.6846	Remote Similarity	NPD2668	Approved
0.6845	Remote Similarity	NPD6386	Approved
0.6845	Remote Similarity	NPD6385	Approved
0.6845	Remote Similarity	NPD6873	Phase 2
0.6835	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD2157	Approved
0.6829	Remote Similarity	NPD4357	Discontinued
0.6826	Remote Similarity	NPD824	Approved
0.6826	Remote Similarity	NPD7458	Discontinued
0.6826	Remote Similarity	NPD3226	Approved
0.6824	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD1712	Approved
0.6815	Remote Similarity	NPD2979	Phase 3
0.6813	Remote Similarity	NPD2796	Approved
0.681	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD3873	Phase 3
0.6807	Remote Similarity	NPD3869	Phase 3
0.6807	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD6844	Discontinued
0.6805	Remote Similarity	NPD1934	Approved
0.6803	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD1252	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD1470	Approved
0.6795	Remote Similarity	NPD5109	Approved
0.6795	Remote Similarity	NPD5111	Phase 2
0.6795	Remote Similarity	NPD5110	Phase 2
0.6793	Remote Similarity	NPD3819	Phase 2
0.6788	Remote Similarity	NPD4662	Approved
0.6788	Remote Similarity	NPD4661	Approved
0.6782	Remote Similarity	NPD7315	Approved
0.6776	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD6582	Phase 2
0.6776	Remote Similarity	NPD6583	Phase 3
0.677	Remote Similarity	NPD1471	Phase 3
0.6768	Remote Similarity	NPD3300	Phase 2
0.6765	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD5536	Phase 2
0.6755	Remote Similarity	NPD6287	Discontinued
0.6755	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD2674	Phase 3
0.675	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.675	Remote Similarity	NPD3748	Approved
0.6748	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD1309	Phase 2
0.6744	Remote Similarity	NPD6971	Discontinued
0.6744	Remote Similarity	NPD1307	Phase 2
0.6733	Remote Similarity	NPD2932	Approved
0.6733	Remote Similarity	NPD3019	Approved
0.6727	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD1511	Approved
0.6726	Remote Similarity	NPD3455	Phase 2
0.6721	Remote Similarity	NPD7291	Discontinued
0.671	Remote Similarity	NPD4993	Discontinued
0.6707	Remote Similarity	NPD7427	Discontinued
0.6707	Remote Similarity	NPD2354	Approved
0.6705	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD1203	Approved
0.6688	Remote Similarity	NPD3268	Approved
0.6688	Remote Similarity	NPD2313	Discontinued
0.6688	Remote Similarity	NPD2797	Approved
0.6687	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD5711	Approved
0.6686	Remote Similarity	NPD3882	Suspended
0.6686	Remote Similarity	NPD5710	Approved
0.6686	Remote Similarity	NPD6232	Discontinued
0.6686	Remote Similarity	NPD2592	Discontinued
0.6686	Remote Similarity	NPD4380	Phase 2
0.6686	Remote Similarity	NPD6876	Approved
0.6686	Remote Similarity	NPD6875	Approved
0.6685	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4466	Phase 1
0.6667	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2801	Approved
0.6667	Remote Similarity	NPD6746	Phase 2
0.6667	Remote Similarity	NPD2614	Approved
0.6667	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7473	Discontinued
0.6648	Remote Similarity	NPD5441	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD1512	Approved
0.6647	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD3749	Approved
0.6647	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD7110	Phase 1
0.6646	Remote Similarity	NPD6331	Phase 2
0.6646	Remote Similarity	NPD5481	Discontinued
0.6646	Remote Similarity	NPD4308	Phase 3
0.663	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.663	Remote Similarity	NPD1898	Discontinued
0.663	Remote Similarity	NPD2792	Approved
0.6629	Remote Similarity	NPD6959	Discontinued
0.6628	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD2296	Approved
0.6627	Remote Similarity	NPD4005	Discontinued
0.6627	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD7037	Approved
0.6626	Remote Similarity	NPD2897	Discontinued
0.6624	Remote Similarity	NPD1024	Discontinued
0.6615	Remote Similarity	NPD8151	Discontinued
0.6607	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD3692	Discontinued
0.6605	Remote Similarity	NPD6099	Approved
0.6605	Remote Similarity	NPD6100	Approved
0.6605	Remote Similarity	NPD2438	Suspended
0.6604	Remote Similarity	NPD2238	Phase 2
0.6604	Remote Similarity	NPD4060	Phase 1
0.6604	Remote Similarity	NPD1558	Phase 1
0.6604	Remote Similarity	NPD943	Approved
0.6601	Remote Similarity	NPD1481	Phase 2
0.66	Remote Similarity	NPD1894	Discontinued
0.66	Remote Similarity	NPD1759	Phase 1
0.6591	Remote Similarity	NPD6808	Phase 2
0.6587	Remote Similarity	NPD2533	Approved
0.6587	Remote Similarity	NPD2534	Approved
0.6587	Remote Similarity	NPD2532	Approved
0.6585	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD2654	Approved
0.6584	Remote Similarity	NPD743	Approved
0.6582	Remote Similarity	NPD3145	Approved
0.6582	Remote Similarity	NPD3144	Approved
0.6582	Remote Similarity	NPD1039	Discontinued
0.6577	Remote Similarity	NPD9493	Approved
0.6575	Remote Similarity	NPD1609	Clinical (unspecified phase)

Structure

NPC161544 OpenBabel07101718232D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.3414 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 1.0135 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 0.9511 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 0.1000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 2.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -0.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL448319
ZINC

Physicochemical Properties

Molecular Weight:	293.11
ALogP:	-1.3836
MLogP:	3
XLogP:	2.511
# Rotatable Bonds:	3
Polar Surface Area:	58.89
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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