NPASS Natural Product

Natural Product: NPC48880

Natural Product ID:	NPC48880
Common Name:	Vatalbinoside A
IUPAC Name:
Synonyms:
Molecular Formula:	C62H52O17
Standard InCHIKey:	LUHKEQAQZMTBRZ-GTVYYROZSA-N
Standard InCHI:	InChI=1S/C62H52O17/c63-25-46-57(73)58(74)59(75)62(79-46)76-37-23-41-52-45(24-37)78-61(29-7-15-33(67)16-8-29)56(52)39-18-35(69)21-43(72)50(39)48(27-3-11-31(65)12-4-27)54(41)53-40-19-36(70)22-44-51(40)55(60(77-44)28-5-13-32(66)14-6-28)38-17-34(68)20-42(71)49(38)47(53)26-1-9-30(64)10-2-26/h1-24,46-48,53-75H,25H2/t46-,47-,48-,53-,54-,55-,56-,57-,58+,59-,60+,61+,62-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc3O[C@H]([C@H]4c3c(c2)[C@@H]([C@@H]2c3cc(O)cc5c3[C@@H](c3c([C@H]2c2ccc(cc2)O)c(O)cc(c3)O)[C@@H](O5)c2ccc(cc2)O)[C@H](c2ccc(cc2)O)c2c4cc(cc2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)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
NPO7794	Vatica albiramis	Species	Dipterocarpaceae	Eukaryota				PMID[20735051]
NPO32500	anisoptera sp.	Species	NA	NA		Papua New Guinean rainforest		PMID[25405587]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	4500	nM	19159272
NPT2	Others	Unspecified		IC50	=	12500	nM	DrugMatrix in vitro pharmacology data

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 NPC48880 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	407
0.1-0.2	1249
0.2-0.3	2901
0.3-0.4	6788
0.4-0.5	5898
0.5-0.6	4240
0.6-0.7	6014
0.7-0.8	3033
0.8-0.85	289
0.85-0.9	64
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9474	High Similarity	NPC233467
0.9221	High Similarity	NPC59692
0.9145	High Similarity	NPC224921
0.9145	High Similarity	NPC242774
0.9145	High Similarity	NPC231712
0.9145	High Similarity	NPC237546
0.8938	High Similarity	NPC1253
0.8938	High Similarity	NPC100936
0.8896	High Similarity	NPC111134
0.879	High Similarity	NPC259707
0.8766	High Similarity	NPC149633
0.8758	High Similarity	NPC185231
0.8742	High Similarity	NPC157333
0.8696	High Similarity	NPC4809
0.8696	High Similarity	NPC147743
0.8696	High Similarity	NPC73517
0.8684	High Similarity	NPC174787
0.8684	High Similarity	NPC213607
0.8684	High Similarity	NPC182509
0.8671	High Similarity	NPC324517
0.8671	High Similarity	NPC105073
0.8671	High Similarity	NPC321972
0.8671	High Similarity	NPC471403
0.8671	High Similarity	NPC233886
0.8671	High Similarity	NPC224528
0.8671	High Similarity	NPC329343
0.8667	High Similarity	NPC59516
0.8662	High Similarity	NPC148516
0.8662	High Similarity	NPC180605
0.8662	High Similarity	NPC177172
0.8662	High Similarity	NPC107862
0.8662	High Similarity	NPC122980
0.8654	High Similarity	NPC112819
0.8654	High Similarity	NPC133209
0.8654	High Similarity	NPC6702
0.8642	High Similarity	NPC159526
0.8642	High Similarity	NPC471404
0.8642	High Similarity	NPC151474
0.8642	High Similarity	NPC205613
0.8642	High Similarity	NPC106601
0.8642	High Similarity	NPC212614
0.8642	High Similarity	NPC86630
0.8599	High Similarity	NPC329836
0.859	High Similarity	NPC102280
0.859	High Similarity	NPC71686
0.859	High Similarity	NPC176804
0.859	High Similarity	NPC14468
0.859	High Similarity	NPC248053
0.859	High Similarity	NPC155564
0.8571	High Similarity	NPC472353
0.8571	High Similarity	NPC202104
0.8544	High Similarity	NPC35877
0.8544	High Similarity	NPC473266
0.8544	High Similarity	NPC55715
0.8544	High Similarity	NPC51328
0.8544	High Similarity	NPC55158
0.8544	High Similarity	NPC470098
0.8544	High Similarity	NPC470826
0.8544	High Similarity	NPC95392
0.8544	High Similarity	NPC286235
0.8506	High Similarity	NPC108674
0.85	High Similarity	NPC322899
0.85	High Similarity	NPC469944
0.85	High Similarity	NPC44192
0.85	High Similarity	NPC226809
0.85	High Similarity	NPC279406
0.85	High Similarity	NPC272552
0.85	High Similarity	NPC134911
0.85	High Similarity	NPC46283
0.85	High Similarity	NPC226108
0.8491	Intermediate Similarity	NPC218801
0.8491	Intermediate Similarity	NPC238140
0.8481	Intermediate Similarity	NPC280945
0.8481	Intermediate Similarity	NPC20757
0.8481	Intermediate Similarity	NPC130449
0.8481	Intermediate Similarity	NPC304048
0.8481	Intermediate Similarity	NPC226153
0.8481	Intermediate Similarity	NPC248132
0.8481	Intermediate Similarity	NPC227516
0.8471	Intermediate Similarity	NPC241846
0.8471	Intermediate Similarity	NPC93610
0.8462	Intermediate Similarity	NPC15659
0.8462	Intermediate Similarity	NPC304894
0.8447	Intermediate Similarity	NPC20050
0.8447	Intermediate Similarity	NPC306267
0.8447	Intermediate Similarity	NPC224161
0.8438	Intermediate Similarity	NPC473621
0.8438	Intermediate Similarity	NPC157081
0.8424	Intermediate Similarity	NPC149873
0.8424	Intermediate Similarity	NPC7191
0.8421	Intermediate Similarity	NPC11727
0.8421	Intermediate Similarity	NPC15109
0.8418	Intermediate Similarity	NPC328567
0.8418	Intermediate Similarity	NPC39657
0.8418	Intermediate Similarity	NPC320671
0.8418	Intermediate Similarity	NPC327412
0.8418	Intermediate Similarity	NPC320970
0.8397	Intermediate Similarity	NPC163508
0.8397	Intermediate Similarity	NPC173203
0.8395	Intermediate Similarity	NPC46335
0.8387	Intermediate Similarity	NPC257095
0.8387	Intermediate Similarity	NPC277331
0.8387	Intermediate Similarity	NPC273932
0.8387	Intermediate Similarity	NPC210192
0.8387	Intermediate Similarity	NPC89686
0.8387	Intermediate Similarity	NPC100482
0.8385	Intermediate Similarity	NPC120633
0.8385	Intermediate Similarity	NPC476391
0.8385	Intermediate Similarity	NPC21902
0.8385	Intermediate Similarity	NPC473018
0.8375	Intermediate Similarity	NPC472710
0.8375	Intermediate Similarity	NPC214326
0.8375	Intermediate Similarity	NPC9933
0.8375	Intermediate Similarity	NPC475224
0.8375	Intermediate Similarity	NPC225815
0.8375	Intermediate Similarity	NPC218041
0.8375	Intermediate Similarity	NPC472709
0.8375	Intermediate Similarity	NPC260781
0.8375	Intermediate Similarity	NPC477612
0.8375	Intermediate Similarity	NPC182368
0.8375	Intermediate Similarity	NPC469706
0.8375	Intermediate Similarity	NPC145979
0.8375	Intermediate Similarity	NPC185955
0.8375	Intermediate Similarity	NPC469707
0.8365	Intermediate Similarity	NPC270751
0.8354	Intermediate Similarity	NPC205796
0.8354	Intermediate Similarity	NPC276753
0.8354	Intermediate Similarity	NPC317053
0.8354	Intermediate Similarity	NPC324492
0.8344	Intermediate Similarity	NPC225445
0.8344	Intermediate Similarity	NPC138227
0.8344	Intermediate Similarity	NPC168579
0.8344	Intermediate Similarity	NPC469313
0.8344	Intermediate Similarity	NPC151704
0.8344	Intermediate Similarity	NPC76176
0.8313	Intermediate Similarity	NPC476969
0.8313	Intermediate Similarity	NPC295573
0.8313	Intermediate Similarity	NPC321657
0.8313	Intermediate Similarity	NPC318373
0.8313	Intermediate Similarity	NPC470208
0.8312	Intermediate Similarity	NPC87777
0.8312	Intermediate Similarity	NPC262328
0.8302	Intermediate Similarity	NPC153182
0.8302	Intermediate Similarity	NPC58190
0.8302	Intermediate Similarity	NPC262911
0.8302	Intermediate Similarity	NPC294558
0.8302	Intermediate Similarity	NPC263940
0.8302	Intermediate Similarity	NPC204770
0.8302	Intermediate Similarity	NPC18185
0.8302	Intermediate Similarity	NPC70409
0.8302	Intermediate Similarity	NPC174251
0.8302	Intermediate Similarity	NPC15538
0.8302	Intermediate Similarity	NPC108811
0.8302	Intermediate Similarity	NPC202742
0.8302	Intermediate Similarity	NPC473480
0.8302	Intermediate Similarity	NPC170103
0.8302	Intermediate Similarity	NPC236202
0.8302	Intermediate Similarity	NPC82917
0.8291	Intermediate Similarity	NPC11422
0.8291	Intermediate Similarity	NPC178014
0.8291	Intermediate Similarity	NPC22150
0.8291	Intermediate Similarity	NPC38041
0.8291	Intermediate Similarity	NPC271076
0.8291	Intermediate Similarity	NPC279298
0.8291	Intermediate Similarity	NPC474749
0.8291	Intermediate Similarity	NPC23807
0.8291	Intermediate Similarity	NPC475096
0.8291	Intermediate Similarity	NPC42716
0.828	Intermediate Similarity	NPC37793
0.828	Intermediate Similarity	NPC116922
0.8272	Intermediate Similarity	NPC474442
0.8269	Intermediate Similarity	NPC178054
0.8263	Intermediate Similarity	NPC12326
0.8261	Intermediate Similarity	NPC98624
0.825	Intermediate Similarity	NPC301961
0.825	Intermediate Similarity	NPC166584
0.8247	Intermediate Similarity	NPC138350
0.8247	Intermediate Similarity	NPC197723
0.8247	Intermediate Similarity	NPC165482
0.8247	Intermediate Similarity	NPC3293
0.8247	Intermediate Similarity	NPC141717
0.8247	Intermediate Similarity	NPC40664
0.8239	Intermediate Similarity	NPC190714
0.8239	Intermediate Similarity	NPC96576
0.8239	Intermediate Similarity	NPC215678
0.8239	Intermediate Similarity	NPC99515
0.8239	Intermediate Similarity	NPC226540
0.8239	Intermediate Similarity	NPC112861
0.8239	Intermediate Similarity	NPC274454
0.8239	Intermediate Similarity	NPC125755
0.8235	Intermediate Similarity	NPC130496
0.8235	Intermediate Similarity	NPC188555
0.8228	Intermediate Similarity	NPC472712
0.8228	Intermediate Similarity	NPC114119
0.8228	Intermediate Similarity	NPC471063
0.8228	Intermediate Similarity	NPC28440
0.8228	Intermediate Similarity	NPC475492
0.8228	Intermediate Similarity	NPC473046
0.8228	Intermediate Similarity	NPC470097
0.8228	Intermediate Similarity	NPC187774

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC48880 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	371
0.1-0.2	854
0.2-0.3	1846
0.3-0.4	2843
0.4-0.5	1813
0.5-0.6	975
0.6-0.7	395
0.7-0.8	63
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
0.807	Intermediate Similarity	NPD7228	Approved
0.7952	Intermediate Similarity	NPD8455	Phase 2
0.7843	Intermediate Similarity	NPD4908	Phase 1
0.7797	Intermediate Similarity	NPD8312	Approved
0.7797	Intermediate Similarity	NPD8313	Approved
0.7784	Intermediate Similarity	NPD7240	Approved
0.7778	Intermediate Similarity	NPD7199	Phase 2
0.7765	Intermediate Similarity	NPD6234	Discontinued
0.7756	Intermediate Similarity	NPD1613	Approved
0.7756	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD4965	Approved
0.7751	Intermediate Similarity	NPD4966	Approved
0.7751	Intermediate Similarity	NPD4967	Phase 2
0.7742	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD6674	Discontinued
0.7586	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD37	Approved
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1091	Approved
0.75	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1610	Phase 2
0.7472	Intermediate Similarity	NPD7472	Approved
0.7472	Intermediate Similarity	NPD7074	Phase 3
0.7444	Intermediate Similarity	NPD7808	Phase 3
0.744	Intermediate Similarity	NPD1653	Approved
0.7436	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD2861	Phase 2
0.743	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD7054	Approved
0.7416	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6559	Discontinued
0.7389	Intermediate Similarity	NPD7251	Discontinued
0.7382	Intermediate Similarity	NPD7680	Approved
0.736	Intermediate Similarity	NPD3818	Discontinued
0.7342	Intermediate Similarity	NPD3027	Phase 3
0.7333	Intermediate Similarity	NPD6797	Phase 2
0.733	Intermediate Similarity	NPD3787	Discontinued
0.7263	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD4625	Phase 3
0.7188	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD6959	Discontinued
0.7169	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7266	Discontinued
0.7151	Intermediate Similarity	NPD6166	Phase 2
0.7151	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD1548	Phase 1
0.7099	Intermediate Similarity	NPD4060	Phase 1
0.7086	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7097	Phase 1
0.7072	Intermediate Similarity	NPD3751	Discontinued
0.707	Intermediate Similarity	NPD4749	Approved
0.7065	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7447	Phase 1
0.7059	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD5735	Approved
0.7041	Intermediate Similarity	NPD5058	Phase 3
0.7033	Intermediate Similarity	NPD5844	Phase 1
0.702	Intermediate Similarity	NPD8151	Discontinued
0.7	Intermediate Similarity	NPD7212	Phase 2
0.7	Intermediate Similarity	NPD7213	Phase 3
0.6989	Remote Similarity	NPD8053	Approved
0.6989	Remote Similarity	NPD8054	Approved
0.6968	Remote Similarity	NPD6841	Approved
0.6968	Remote Similarity	NPD6842	Approved
0.6968	Remote Similarity	NPD6843	Phase 3
0.6954	Remote Similarity	NPD4380	Phase 2
0.6949	Remote Similarity	NPD7768	Phase 2
0.6946	Remote Similarity	NPD5762	Approved
0.6946	Remote Similarity	NPD5763	Approved
0.6944	Remote Similarity	NPD7229	Phase 3
0.6943	Remote Similarity	NPD3705	Approved
0.6932	Remote Similarity	NPD7819	Suspended
0.6931	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7466	Approved
0.6923	Remote Similarity	NPD3892	Phase 2
0.6898	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1934	Approved
0.6868	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD5124	Phase 1
0.6836	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD5588	Approved
0.6824	Remote Similarity	NPD3750	Approved
0.6818	Remote Similarity	NPD7870	Phase 2
0.6818	Remote Similarity	NPD7871	Phase 2
0.6816	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD3749	Approved
0.6816	Remote Similarity	NPD7075	Discontinued
0.6815	Remote Similarity	NPD5125	Phase 3
0.6815	Remote Similarity	NPD5126	Approved
0.6813	Remote Similarity	NPD8651	Approved
0.6805	Remote Similarity	NPD7037	Approved
0.6802	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD6099	Approved
0.6786	Remote Similarity	NPD6100	Approved
0.6782	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7783	Phase 2
0.6768	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD7119	Phase 2
0.6765	Remote Similarity	NPD1652	Phase 2
0.6763	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD8156	Discontinued
0.6747	Remote Similarity	NPD6355	Discontinued
0.6742	Remote Similarity	NPD1465	Phase 2
0.6739	Remote Similarity	NPD7473	Discontinued
0.6738	Remote Similarity	NPD7685	Pre-registration
0.6732	Remote Similarity	NPD7843	Approved
0.6726	Remote Similarity	NPD4108	Discontinued
0.6717	Remote Similarity	NPD6823	Phase 2
0.671	Remote Similarity	NPD7157	Approved
0.6705	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7041	Phase 2
0.6705	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6704	Remote Similarity	NPD5402	Approved
0.6703	Remote Similarity	NPD8251	Approved
0.6703	Remote Similarity	NPD8099	Discontinued
0.6703	Remote Similarity	NPD8127	Discontinued
0.6703	Remote Similarity	NPD8252	Approved
0.6702	Remote Similarity	NPD7549	Discontinued
0.6702	Remote Similarity	NPD7906	Approved
0.6701	Remote Similarity	NPD6777	Approved
0.6701	Remote Similarity	NPD6781	Approved
0.6701	Remote Similarity	NPD6779	Approved
0.6701	Remote Similarity	NPD6780	Approved
0.6701	Remote Similarity	NPD6778	Approved
0.6701	Remote Similarity	NPD6782	Approved
0.6701	Remote Similarity	NPD6776	Approved
0.6687	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD4140	Approved
0.6687	Remote Similarity	NPD3620	Phase 2
0.6686	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD7698	Approved
0.6683	Remote Similarity	NPD7435	Discontinued
0.6683	Remote Similarity	NPD7697	Approved
0.6683	Remote Similarity	NPD7696	Phase 3
0.6667	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6232	Discontinued
0.6667	Remote Similarity	NPD4536	Approved
0.6667	Remote Similarity	NPD6798	Discontinued
0.6667	Remote Similarity	NPD4538	Approved
0.6649	Remote Similarity	NPD4663	Approved
0.6648	Remote Similarity	NPD5494	Approved
0.6648	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD5327	Phase 3
0.6634	Remote Similarity	NPD7701	Phase 2
0.6629	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD7411	Suspended
0.6628	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD5960	Phase 3
0.6618	Remote Similarity	NPD7801	Approved
0.6614	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.661	Remote Similarity	NPD7458	Discontinued
0.661	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD1549	Phase 2
0.6607	Remote Similarity	NPD6353	Approved
0.6606	Remote Similarity	NPD7095	Approved
0.6605	Remote Similarity	NPD6696	Suspended
0.6604	Remote Similarity	NPD5846	Approved
0.6604	Remote Similarity	NPD6516	Phase 2
0.6603	Remote Similarity	NPD6671	Approved
0.6591	Remote Similarity	NPD5403	Approved
0.659	Remote Similarity	NPD2677	Approved
0.659	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD3018	Phase 2
0.6579	Remote Similarity	NPD7312	Approved
0.6579	Remote Similarity	NPD7311	Approved
0.6579	Remote Similarity	NPD7310	Approved
0.6579	Remote Similarity	NPD7313	Approved
0.6579	Remote Similarity	NPD4577	Approved
0.6579	Remote Similarity	NPD4578	Approved
0.6576	Remote Similarity	NPD3051	Approved
0.6575	Remote Similarity	NPD3882	Suspended
0.6569	Remote Similarity	NPD7874	Approved
0.6569	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD3094	Phase 2
0.6556	Remote Similarity	NPD2801	Approved
0.655	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD7309	Approved
0.6541	Remote Similarity	NPD2970	Approved
0.6541	Remote Similarity	NPD1357	Approved
0.6541	Remote Similarity	NPD2969	Approved
0.6529	Remote Similarity	NPD3748	Approved
0.6527	Remote Similarity	NPD6233	Phase 2
0.6524	Remote Similarity	NPD6584	Phase 3
0.6522	Remote Similarity	NPD422	Phase 1
0.6519	Remote Similarity	NPD3817	Phase 2
0.6519	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD7699	Phase 2
0.6515	Remote Similarity	NPD7700	Phase 2
0.6514	Remote Similarity	NPD1511	Approved

Structure

NPC48880 OpenBabel07101718272D 79 91 0 0 1 0 0 0 0 0999 V2000 -0.6762 -6.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -9.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -7.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 -3.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 -4.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 -4.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 -5.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 -7.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 -8.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -9.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -8.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 -3.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6644 -5.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 -4.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6049 -5.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -5.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -6.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -7.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 -1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -3.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -2.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -6.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -8.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -3.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 -8.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -9.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -4.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4259 -5.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -6.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -2.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 -4.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -5.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -3.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -5.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -6.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 -2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 0.8489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4100 -5.0718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1911 -5.5082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1125 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -5.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 -3.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -4.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0908 -4.5944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9067 -4.1699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0522 -4.4338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3960 0.8918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9108 0.0858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4703 -0.7631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6989 -3.6341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9200 -4.0317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5149 -0.8060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3662 2.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -8.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 -10.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 -4.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2612 -5.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -6.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -7.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -1.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -6.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -7.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 1.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -1.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -1.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -2.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -3.0822 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 9 1 0 0 0 0 1 26 2 0 0 0 0 2 10 2 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 27 2 0 0 0 0 4 12 2 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 28 2 0 0 0 0 6 14 2 0 0 0 0 6 28 1 0 0 0 0 7 15 1 0 0 0 0 7 29 2 0 0 0 0 8 16 2 0 0 0 0 8 29 1 0 0 0 0 9 30 2 0 0 0 0 10 30 1 0 0 0 0 11 31 2 0 0 0 0 12 31 1 0 0 0 0 13 32 2 0 0 0 0 14 32 1 0 0 0 0 15 33 2 0 0 0 0 16 33 1 0 0 0 0 17 34 2 0 0 0 0 17 38 1 0 0 0 0 18 35 2 0 0 0 0 18 39 1 0 0 0 0 19 36 2 0 0 0 0 19 40 1 0 0 0 0 20 34 1 0 0 0 0 20 42 2 0 0 0 0 21 35 1 0 0 0 0 21 43 2 0 0 0 0 22 36 1 0 0 0 0 22 44 2 0 0 0 0 23 37 2 0 0 0 0 23 41 1 0 0 0 0 24 37 1 0 0 0 0 24 45 2 0 0 0 0 25 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 76 1 0 0 0 0 38 49 2 0 0 0 0 39 50 2 0 0 0 0 40 51 2 0 0 0 0 41 52 2 0 0 0 0 42 49 1 0 0 0 0 42 71 1 0 0 0 0 43 50 1 0 0 0 0 43 72 1 0 0 0 0 44 51 1 0 0 0 0 44 77 1 0 0 0 0 45 52 1 0 0 0 0 45 78 1 0 0 0 0 46 25 1 1 0 0 0 46 57 1 0 0 0 0 46 79 1 0 0 0 0 47 26 1 1 0 0 0 47 49 1 0 0 0 0 47 53 1 0 0 0 0 48 27 1 6 0 0 0 48 50 1 0 0 0 0 48 54 1 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 53 40 1 6 0 0 0 53 54 1 0 0 0 0 54 41 1 1 0 0 0 55 38 1 6 0 0 0 55 60 1 0 0 0 0 56 39 1 1 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 73 1 6 0 0 0 58 59 1 0 0 0 0 58 74 1 1 0 0 0 59 62 1 0 0 0 0 59 75 1 6 0 0 0 60 28 1 1 0 0 0 60 77 1 0 0 0 0 61 29 1 6 0 0 0 61 78 1 0 0 0 0 62 76 1 1 0 0 0 62 79 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46938651
ChEMBL	CHEMBL1224869
ZINC

Physicochemical Properties

Molecular Weight:	1068.32
ALogP:	-7.2855
MLogP:	6.41
XLogP:	7.01
# Rotatable Bonds:	21
Polar Surface Area:	299.91
# H-Bond Aceptor:	5
# H-Bond Donor:	13
# Rings:	13
# Heavy Atoms:	79

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