NPASS Natural Product

Natural Product: NPC87153

Natural Product ID:	NPC87153
Common Name:	Ipomotaoside B
IUPAC Name:
Synonyms:	Ipomotaoside B
Molecular Formula:	C73H120O21
Standard InCHIKey:	FSDJTONUQZBFFY-QSAXEEFWSA-N
Standard InCHI:	InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+/m1/s1
Canonical SMILES:	CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)/C=C/c1ccccc1)O)OC(=O)CCCCCCCCCCC)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@H]([C@H](O1)C)O)CCCCC
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
NPO2848	Ipomoea batatas	Species	Convolvulaceae	Eukaryota	Aerial parts			PMID[20961090]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT324	Individual Protein	Cyclooxygenase-1	Ovis aries	IC50	=	132000	nM	20961090
NPT325	Individual Protein	Cyclooxygenase-2	Ovis aries	IC50	=	147000	nM	20961090

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 NPC87153 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	171
0.1-0.2	700
0.2-0.3	1528
0.3-0.4	4030
0.4-0.5	7204
0.5-0.6	11669
0.6-0.7	4794
0.7-0.8	739
0.8-0.85	21
0.85-0.9	10
0.9-0.95	7
0.95-1	16

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC162925
0.9915	High Similarity	NPC77651
0.9915	High Similarity	NPC28069
0.9832	High Similarity	NPC35338
0.9832	High Similarity	NPC124878
0.9832	High Similarity	NPC290276
0.9832	High Similarity	NPC63404
0.9832	High Similarity	NPC198918
0.9832	High Similarity	NPC10121
0.9832	High Similarity	NPC10883
0.9832	High Similarity	NPC231888
0.9832	High Similarity	NPC204214
0.9832	High Similarity	NPC92283
0.975	High Similarity	NPC471025
0.9669	High Similarity	NPC471024
0.9504	High Similarity	NPC147032
0.9333	High Similarity	NPC141970
0.9333	High Similarity	NPC140561
0.9187	High Similarity	NPC471026
0.9113	High Similarity	NPC231627
0.904	High Similarity	NPC237182
0.904	High Similarity	NPC226101
0.9	High Similarity	NPC476096
0.8803	High Similarity	NPC470825
0.8667	High Similarity	NPC111466
0.8661	High Similarity	NPC148026
0.864	High Similarity	NPC473881
0.8603	High Similarity	NPC264270
0.8603	High Similarity	NPC40085
0.8583	High Similarity	NPC114096
0.8571	High Similarity	NPC57607
0.8547	High Similarity	NPC184633
0.8527	High Similarity	NPC11025
0.8462	Intermediate Similarity	NPC319995
0.8462	Intermediate Similarity	NPC289415
0.8456	Intermediate Similarity	NPC284957
0.8425	Intermediate Similarity	NPC244454
0.8347	Intermediate Similarity	NPC474641
0.8308	Intermediate Similarity	NPC301857
0.8284	Intermediate Similarity	NPC263829
0.8279	Intermediate Similarity	NPC29607
0.825	Intermediate Similarity	NPC43584
0.8182	Intermediate Similarity	NPC17567
0.8134	Intermediate Similarity	NPC322503
0.8134	Intermediate Similarity	NPC470143
0.812	Intermediate Similarity	NPC469527
0.8116	Intermediate Similarity	NPC475513
0.8116	Intermediate Similarity	NPC473755
0.811	Intermediate Similarity	NPC229600
0.8029	Intermediate Similarity	NPC469364
0.8029	Intermediate Similarity	NPC101686
0.8029	Intermediate Similarity	NPC65262
0.8	Intermediate Similarity	NPC38420
0.8	Intermediate Similarity	NPC136608
0.7985	Intermediate Similarity	NPC46137
0.7985	Intermediate Similarity	NPC235294
0.7959	Intermediate Similarity	NPC477736
0.7959	Intermediate Similarity	NPC477467
0.7951	Intermediate Similarity	NPC30563
0.7943	Intermediate Similarity	NPC64195
0.7923	Intermediate Similarity	NPC138798
0.7917	Intermediate Similarity	NPC329657
0.791	Intermediate Similarity	NPC305162
0.7899	Intermediate Similarity	NPC475195
0.7891	Intermediate Similarity	NPC477472
0.7891	Intermediate Similarity	NPC477474
0.7891	Intermediate Similarity	NPC477735
0.7891	Intermediate Similarity	NPC477470
0.7877	Intermediate Similarity	NPC106818
0.7872	Intermediate Similarity	NPC175214
0.7872	Intermediate Similarity	NPC476381
0.7872	Intermediate Similarity	NPC293154
0.7872	Intermediate Similarity	NPC476397
0.7872	Intermediate Similarity	NPC76406
0.7872	Intermediate Similarity	NPC247032
0.7872	Intermediate Similarity	NPC112
0.7872	Intermediate Similarity	NPC476375
0.7872	Intermediate Similarity	NPC269141
0.7872	Intermediate Similarity	NPC476380
0.7872	Intermediate Similarity	NPC119537
0.7872	Intermediate Similarity	NPC96795
0.7872	Intermediate Similarity	NPC298257
0.7872	Intermediate Similarity	NPC264632
0.7872	Intermediate Similarity	NPC205864
0.7872	Intermediate Similarity	NPC476384
0.7872	Intermediate Similarity	NPC476378
0.7869	Intermediate Similarity	NPC276061
0.7869	Intermediate Similarity	NPC474148
0.7863	Intermediate Similarity	NPC145287
0.7852	Intermediate Similarity	NPC246869
0.7852	Intermediate Similarity	NPC138777
0.7852	Intermediate Similarity	NPC225384
0.7838	Intermediate Similarity	NPC476784
0.7836	Intermediate Similarity	NPC27712
0.7826	Intermediate Similarity	NPC471345
0.7823	Intermediate Similarity	NPC87403
0.782	Intermediate Similarity	NPC106677
0.7817	Intermediate Similarity	NPC471028
0.781	Intermediate Similarity	NPC169398
0.7808	Intermediate Similarity	NPC69425
0.7801	Intermediate Similarity	NPC469623
0.7801	Intermediate Similarity	NPC148080
0.78	Intermediate Similarity	NPC475536
0.78	Intermediate Similarity	NPC165234
0.7785	Intermediate Similarity	NPC477623
0.7778	Intermediate Similarity	NPC474564
0.777	Intermediate Similarity	NPC476376
0.7755	Intermediate Similarity	NPC469398
0.7748	Intermediate Similarity	NPC473797
0.7748	Intermediate Similarity	NPC473641
0.7748	Intermediate Similarity	NPC475300
0.7748	Intermediate Similarity	NPC475505
0.7748	Intermediate Similarity	NPC475437
0.7748	Intermediate Similarity	NPC475464
0.7746	Intermediate Similarity	NPC469367
0.7744	Intermediate Similarity	NPC267733
0.7744	Intermediate Similarity	NPC276047
0.773	Intermediate Similarity	NPC476377
0.773	Intermediate Similarity	NPC47471
0.7724	Intermediate Similarity	NPC476092
0.7724	Intermediate Similarity	NPC475218
0.7724	Intermediate Similarity	NPC475447
0.7724	Intermediate Similarity	NPC23677
0.7724	Intermediate Similarity	NPC70236
0.7708	Intermediate Similarity	NPC229505
0.7708	Intermediate Similarity	NPC212808
0.7704	Intermediate Similarity	NPC473443
0.7692	Intermediate Similarity	NPC296659
0.7692	Intermediate Similarity	NPC202391
0.7687	Intermediate Similarity	NPC45224
0.7687	Intermediate Similarity	NPC35288
0.7687	Intermediate Similarity	NPC471881
0.7687	Intermediate Similarity	NPC156692
0.7687	Intermediate Similarity	NPC173150
0.7687	Intermediate Similarity	NPC288416
0.7687	Intermediate Similarity	NPC103533
0.7687	Intermediate Similarity	NPC471882
0.7676	Intermediate Similarity	NPC222433
0.7676	Intermediate Similarity	NPC265648
0.766	Intermediate Similarity	NPC475530
0.766	Intermediate Similarity	NPC473799
0.7647	Intermediate Similarity	NPC475478
0.7647	Intermediate Similarity	NPC473468
0.7647	Intermediate Similarity	NPC475567
0.7647	Intermediate Similarity	NPC473557
0.763	Intermediate Similarity	NPC225103
0.7622	Intermediate Similarity	NPC478250
0.7619	Intermediate Similarity	NPC257970
0.7619	Intermediate Similarity	NPC470927
0.7612	Intermediate Similarity	NPC61181
0.7612	Intermediate Similarity	NPC471157
0.7609	Intermediate Similarity	NPC28637
0.7609	Intermediate Similarity	NPC114116
0.7606	Intermediate Similarity	NPC80098
0.7606	Intermediate Similarity	NPC476385
0.7606	Intermediate Similarity	NPC134405
0.7603	Intermediate Similarity	NPC469448
0.7597	Intermediate Similarity	NPC475531
0.7597	Intermediate Similarity	NPC475175
0.7597	Intermediate Similarity	NPC475198
0.7594	Intermediate Similarity	NPC317163
0.7591	Intermediate Similarity	NPC478255
0.7591	Intermediate Similarity	NPC281798
0.7591	Intermediate Similarity	NPC80599
0.7589	Intermediate Similarity	NPC476383
0.7589	Intermediate Similarity	NPC68092
0.7589	Intermediate Similarity	NPC81515
0.7589	Intermediate Similarity	NPC324262
0.7589	Intermediate Similarity	NPC62800
0.7589	Intermediate Similarity	NPC64141
0.7589	Intermediate Similarity	NPC472350
0.7589	Intermediate Similarity	NPC205195
0.7589	Intermediate Similarity	NPC89105
0.7589	Intermediate Similarity	NPC197316
0.7576	Intermediate Similarity	NPC52097
0.7574	Intermediate Similarity	NPC472388
0.7571	Intermediate Similarity	NPC472132
0.7569	Intermediate Similarity	NPC296954
0.7569	Intermediate Similarity	NPC300894
0.7569	Intermediate Similarity	NPC141455
0.7569	Intermediate Similarity	NPC196063
0.7556	Intermediate Similarity	NPC175333
0.7556	Intermediate Similarity	NPC230331
0.7554	Intermediate Similarity	NPC34456
0.7551	Intermediate Similarity	NPC469415
0.7551	Intermediate Similarity	NPC306890
0.7551	Intermediate Similarity	NPC476386
0.7551	Intermediate Similarity	NPC470933
0.7551	Intermediate Similarity	NPC476398
0.7551	Intermediate Similarity	NPC473427
0.7551	Intermediate Similarity	NPC259347
0.7551	Intermediate Similarity	NPC471062
0.7551	Intermediate Similarity	NPC94871
0.7541	Intermediate Similarity	NPC37714
0.7541	Intermediate Similarity	NPC152384
0.7537	Intermediate Similarity	NPC126991
0.7537	Intermediate Similarity	NPC470816
0.7537	Intermediate Similarity	NPC83218
0.7537	Intermediate Similarity	NPC123704
0.7536	Intermediate Similarity	NPC159811

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC87153 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	624
0.2-0.3	1304
0.3-0.4	2982
0.4-0.5	2735
0.5-0.6	1063
0.6-0.7	267
0.7-0.8	8
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
0.806	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD7266	Discontinued
0.7466	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD8455	Phase 2
0.7236	Intermediate Similarity	NPD6647	Phase 2
0.7131	Intermediate Similarity	NPD7798	Approved
0.712	Intermediate Similarity	NPD5048	Discontinued
0.7054	Intermediate Similarity	NPD969	Suspended
0.7031	Intermediate Similarity	NPD2067	Discontinued
0.6963	Remote Similarity	NPD5125	Phase 3
0.6963	Remote Similarity	NPD5126	Approved
0.6929	Remote Similarity	NPD6685	Approved
0.6905	Remote Similarity	NPD5909	Discontinued
0.6889	Remote Similarity	NPD8515	Approved
0.6889	Remote Similarity	NPD8516	Approved
0.6889	Remote Similarity	NPD8517	Approved
0.6875	Remote Similarity	NPD6686	Approved
0.6871	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD8313	Approved
0.6867	Remote Similarity	NPD8312	Approved
0.6846	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD6010	Discontinued
0.6774	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD2629	Approved
0.6765	Remote Similarity	NPD8513	Phase 3
0.6738	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.673	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD7472	Approved
0.6727	Remote Similarity	NPD7074	Phase 3
0.6721	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7799	Discontinued
0.6707	Remote Similarity	NPD7808	Phase 3
0.6693	Remote Similarity	NPD5765	Approved
0.6693	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD2182	Approved
0.6689	Remote Similarity	NPD6190	Approved
0.6667	Remote Similarity	NPD7054	Approved
0.6667	Remote Similarity	NPD6912	Phase 3
0.6647	Remote Similarity	NPD7685	Pre-registration
0.6647	Remote Similarity	NPD7251	Discontinued
0.664	Remote Similarity	NPD9495	Approved
0.6619	Remote Similarity	NPD1091	Approved
0.6606	Remote Similarity	NPD7228	Approved
0.6591	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD6797	Phase 2
0.6554	Remote Similarity	NPD7097	Phase 1
0.6548	Remote Similarity	NPD7240	Approved
0.6529	Remote Similarity	NPD689	Discontinued
0.6519	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD4628	Phase 3
0.6507	Remote Similarity	NPD6233	Phase 2
0.6494	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD6698	Approved
0.6475	Remote Similarity	NPD46	Approved
0.6474	Remote Similarity	NPD5403	Approved
0.6471	Remote Similarity	NPD4198	Discontinued
0.6466	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD2066	Phase 3
0.6457	Remote Similarity	NPD1238	Approved
0.6454	Remote Similarity	NPD6637	Approved
0.6452	Remote Similarity	NPD5401	Approved
0.645	Remote Similarity	NPD8368	Discontinued
0.6449	Remote Similarity	NPD9545	Approved
0.6443	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD1653	Approved
0.6429	Remote Similarity	NPD7830	Approved
0.6429	Remote Similarity	NPD7829	Approved
0.6424	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD8166	Discontinued
0.6393	Remote Similarity	NPD5346	Phase 2
0.6393	Remote Similarity	NPD5347	Phase 2
0.6387	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD164	Approved
0.637	Remote Similarity	NPD8133	Approved
0.637	Remote Similarity	NPD7094	Approved
0.637	Remote Similarity	NPD6858	Approved
0.6364	Remote Similarity	NPD4793	Discontinued
0.6364	Remote Similarity	NPD1282	Approved
0.6353	Remote Similarity	NPD6559	Discontinued
0.6352	Remote Similarity	NPD4380	Phase 2
0.6341	Remote Similarity	NPD7838	Discovery
0.6341	Remote Similarity	NPD3672	Approved
0.6341	Remote Similarity	NPD3673	Approved
0.6337	Remote Similarity	NPD8407	Phase 2
0.6335	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD6798	Discontinued
0.6327	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD7236	Approved
0.6319	Remote Similarity	NPD2625	Approved
0.6319	Remote Similarity	NPD2628	Approved
0.6319	Remote Similarity	NPD7075	Discontinued
0.6319	Remote Similarity	NPD2160	Approved
0.6319	Remote Similarity	NPD2626	Approved
0.6319	Remote Similarity	NPD2627	Approved
0.6319	Remote Similarity	NPD2159	Approved
0.6316	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD2613	Approved
0.6299	Remote Similarity	NPD2575	Approved
0.6299	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD5402	Approved
0.6294	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD7458	Discontinued
0.6286	Remote Similarity	NPD7503	Approved
0.6284	Remote Similarity	NPD8320	Phase 1
0.6284	Remote Similarity	NPD8319	Approved
0.6273	Remote Similarity	NPD37	Approved
0.6271	Remote Similarity	NPD226	Approved
0.6268	Remote Similarity	NPD4806	Approved
0.6268	Remote Similarity	NPD4807	Approved
0.626	Remote Similarity	NPD1237	Approved
0.6259	Remote Similarity	NPD7008	Discontinued
0.6258	Remote Similarity	NPD4967	Phase 2
0.6258	Remote Similarity	NPD4966	Approved
0.6258	Remote Similarity	NPD4965	Approved
0.6258	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5926	Approved
0.6242	Remote Similarity	NPD5121	Approved
0.6242	Remote Similarity	NPD5119	Approved
0.6242	Remote Similarity	NPD5120	Approved
0.6241	Remote Similarity	NPD5306	Approved
0.6241	Remote Similarity	NPD5305	Approved
0.6234	Remote Similarity	NPD1652	Phase 2
0.6226	Remote Similarity	NPD7239	Suspended
0.6222	Remote Similarity	NPD7700	Phase 2
0.6222	Remote Similarity	NPD7699	Phase 2
0.622	Remote Similarity	NPD1989	Approved
0.6214	Remote Similarity	NPD7741	Discontinued
0.6214	Remote Similarity	NPD8377	Approved
0.6214	Remote Similarity	NPD8294	Approved
0.6213	Remote Similarity	NPD3818	Discontinued
0.6205	Remote Similarity	NPD8127	Discontinued
0.62	Remote Similarity	NPD1933	Approved
0.62	Remote Similarity	NPD230	Phase 1
0.62	Remote Similarity	NPD6355	Discontinued
0.6197	Remote Similarity	NPD4136	Approved
0.6197	Remote Similarity	NPD4135	Approved
0.6197	Remote Similarity	NPD4106	Approved
0.6197	Remote Similarity	NPD8328	Phase 3
0.619	Remote Similarity	NPD4617	Approved
0.619	Remote Similarity	NPD6832	Phase 2
0.619	Remote Similarity	NPD5203	Approved
0.619	Remote Similarity	NPD4620	Approved
0.619	Remote Similarity	NPD5201	Approved
0.6184	Remote Similarity	NPD7033	Discontinued
0.6183	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6183	Remote Similarity	NPD1930	Approved
0.6183	Remote Similarity	NPD1929	Approved
0.6182	Remote Similarity	NPD6234	Discontinued
0.6178	Remote Similarity	NPD6799	Approved
0.6174	Remote Similarity	NPD7961	Discontinued
0.6174	Remote Similarity	NPD2566	Approved
0.6174	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD3089	Approved
0.6174	Remote Similarity	NPD2574	Discontinued
0.6174	Remote Similarity	NPD4062	Phase 3
0.6174	Remote Similarity	NPD3616	Approved
0.6174	Remote Similarity	NPD2571	Approved
0.6174	Remote Similarity	NPD4746	Phase 3
0.6174	Remote Similarity	NPD3088	Approved
0.6174	Remote Similarity	NPD3087	Approved
0.6174	Remote Similarity	NPD2570	Approved
0.6174	Remote Similarity	NPD3090	Approved
0.6174	Remote Similarity	NPD2573	Approved
0.6174	Remote Similarity	NPD3615	Approved
0.6174	Remote Similarity	NPD3614	Approved
0.6174	Remote Similarity	NPD4745	Approved
0.6173	Remote Similarity	NPD6801	Discontinued
0.6171	Remote Similarity	NPD8150	Discontinued
0.6171	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.617	Remote Similarity	NPD8379	Approved
0.617	Remote Similarity	NPD8296	Approved
0.617	Remote Similarity	NPD8335	Approved
0.617	Remote Similarity	NPD8378	Approved
0.617	Remote Similarity	NPD8380	Approved
0.6167	Remote Similarity	NPD9491	Approved
0.6164	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.616	Remote Similarity	NPD7983	Approved
0.6159	Remote Similarity	NPD6653	Approved
0.6149	Remote Similarity	NPD8417	Discontinued
0.6138	Remote Similarity	NPD5667	Approved
0.6135	Remote Similarity	NPD7819	Suspended
0.6129	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD800	Approved
0.6118	Remote Similarity	NPD3751	Discontinued
0.6111	Remote Similarity	NPD7411	Suspended
0.6111	Remote Similarity	NPD7507	Approved
0.6108	Remote Similarity	NPD7199	Phase 2
0.6107	Remote Similarity	NPD3764	Approved
0.6107	Remote Similarity	NPD1932	Approved
0.6104	Remote Similarity	NPD6002	Phase 3
0.6104	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6104	Remote Similarity	NPD6005	Phase 3
0.6104	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6104	Remote Similarity	NPD6004	Phase 3

Structure

CID87153 OpenBabel06191715422D 94 99 0 0 1 0 0 0 0 0999 V2000 15.5947 10.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 11.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6646 2.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7285 10.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 10.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7283 9.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 10.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8622 8.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 9.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8619 7.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 8.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9958 7.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 7.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9955 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 7.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -3.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -4.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1294 5.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 6.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -4.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9934 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -0.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9931 -2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1276 -1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 -2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2630 4.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 4.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -2.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1270 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2614 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2627 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3950 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 1.5188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6644 1.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1999 -0.0077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7393 1.9915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2612 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -1.4914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3966 2.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 -1.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5294 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 2.0158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8550 1.5054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5300 0.4911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0663 1.4920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6020 0.4963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5302 1.4911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0660 0.4920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6023 1.4929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8627 0.4981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6639 -0.0086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2004 1.9922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7388 -0.0018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7390 0.0011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7980 0.4916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3343 1.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8758 0.4967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5308 3.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 2.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3956 -1.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 3.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3958 -0.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 1.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 0.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 1.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -0.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3964 1.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 2.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -0.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6636 -1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -0.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 1.9927 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 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 41 1 0 0 0 0 33 39 1 0 0 0 0 34 40 2 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 39 52 2 0 0 0 0 40 52 1 0 0 0 0 42 53 1 0 0 0 0 43 54 1 0 0 0 0 44 55 1 0 0 0 0 45 56 1 0 0 0 0 46 47 2 0 0 0 0 46 52 1 0 0 0 0 47 57 1 0 0 0 0 48 4 1 6 0 0 0 48 58 1 0 0 0 0 48 83 1 0 0 0 0 49 5 1 1 0 0 0 49 63 1 0 0 0 0 49 84 1 0 0 0 0 50 6 1 6 0 0 0 50 64 1 0 0 0 0 50 85 1 0 0 0 0 51 7 1 1 0 0 0 51 65 1 0 0 0 0 51 86 1 0 0 0 0 53 41 1 6 0 0 0 53 87 1 0 0 0 0 54 74 2 0 0 0 0 54 88 1 0 0 0 0 55 75 2 0 0 0 0 55 89 1 0 0 0 0 56 76 2 0 0 0 0 56 90 1 0 0 0 0 57 77 2 0 0 0 0 57 91 1 0 0 0 0 58 59 1 0 0 0 0 58 78 1 6 0 0 0 59 66 1 0 0 0 0 59 79 1 6 0 0 0 60 63 1 0 0 0 0 60 67 1 0 0 0 0 60 80 1 1 0 0 0 61 64 1 0 0 0 0 61 68 1 0 0 0 0 61 81 1 6 0 0 0 62 65 1 0 0 0 0 62 69 1 0 0 0 0 62 82 1 1 0 0 0 63 88 1 6 0 0 0 64 92 1 1 0 0 0 65 93 1 6 0 0 0 66 70 1 0 0 0 0 66 94 1 1 0 0 0 67 71 1 0 0 0 0 67 91 1 1 0 0 0 68 72 1 0 0 0 0 68 89 1 6 0 0 0 69 73 1 0 0 0 0 69 90 1 1 0 0 0 70 83 1 6 0 0 0 70 87 1 0 0 0 0 71 84 1 0 0 0 0 71 92 1 6 0 0 0 72 85 1 0 0 0 0 72 93 1 1 0 0 0 73 86 1 6 0 0 0 73 94 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50901029
ChEMBL	CHEMBL1631410
ZINC

Physicochemical Properties

Molecular Weight:	1332.83
ALogP:	-12.0421
MLogP:	7.18
XLogP:	18.634
# Rotatable Bonds:	48
Polar Surface Area:	280.19
# H-Bond Aceptor:	21
# H-Bond Donor:	5
# Rings:	6
# Heavy Atoms:	94

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