NPASS Natural Product

Natural Product: NPC89489

Natural Product ID:	NPC89489
Common Name:	Mollamide F
IUPAC Name:
Synonyms:	Mollamide F
Molecular Formula:	C33H46N6O5S
Standard InCHIKey:	PCJVGSSHAGXUGI-NIGUMGSVSA-N
Standard InCHI:	InChI=1S/C33H46N6O5S/c1-5-20(4)27-30(42)36-26(19(2)3)33(44)39-16-10-14-25(39)32(43)38-15-9-13-24(38)29(41)34-22(17-21-11-7-6-8-12-21)31-35-23(18-45-31)28(40)37-27/h6-8,11-12,19-20,22-27H,5,9-10,13-18H2,1-4H3,(H,34,41)(H,36,42)(H,37,40)/t20-,22+,23+,24-,25-,26-,27-/m0/s1
Canonical SMILES:	CC[C@@H]([C@@H]1N=C(O)[C@H]2CSC(=N2)[C@@H](Cc2ccccc2)N=C(O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](N=C1O)C(C)C)CCC3)CCC2)C
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
NPO8208	Didemnum molle	Species	Didemnidae	Eukaryota				PMID[22845329]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT23	Individual Protein	Integrase	Human immunodeficiency virus 1	IC50	=	39000	nM	Open TG-GATES in vivo data: Hematology
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	IC50	=	78000	nM	Open TG-GATES in vivo data: Hematology

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 NPC89489 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	104
0.1-0.2	865
0.2-0.3	7636
0.3-0.4	15728
0.4-0.5	5292
0.5-0.6	886
0.6-0.7	268
0.7-0.8	102
0.8-0.85	5
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8864	High Similarity	NPC300315
0.8662	High Similarity	NPC283783
0.8519	High Similarity	NPC130309
0.8462	Intermediate Similarity	NPC200964
0.8444	Intermediate Similarity	NPC200589
0.8252	Intermediate Similarity	NPC322878
0.8134	Intermediate Similarity	NPC6975
0.8	Intermediate Similarity	NPC287401
0.7985	Intermediate Similarity	NPC202521
0.7971	Intermediate Similarity	NPC473322
0.791	Intermediate Similarity	NPC476990
0.7895	Intermediate Similarity	NPC470546
0.7879	Intermediate Similarity	NPC239357
0.7877	Intermediate Similarity	NPC313867
0.7877	Intermediate Similarity	NPC316008
0.7868	Intermediate Similarity	NPC46427
0.7857	Intermediate Similarity	NPC255447
0.7823	Intermediate Similarity	NPC262077
0.7823	Intermediate Similarity	NPC314358
0.782	Intermediate Similarity	NPC470545
0.7817	Intermediate Similarity	NPC141050
0.7808	Intermediate Similarity	NPC315283
0.7808	Intermediate Similarity	NPC314388
0.7794	Intermediate Similarity	NPC252878
0.7755	Intermediate Similarity	NPC315266
0.775	Intermediate Similarity	NPC326407
0.775	Intermediate Similarity	NPC317725
0.775	Intermediate Similarity	NPC317362
0.775	Intermediate Similarity	NPC318930
0.7744	Intermediate Similarity	NPC315276
0.7744	Intermediate Similarity	NPC285926
0.7744	Intermediate Similarity	NPC470544
0.7744	Intermediate Similarity	NPC14672
0.774	Intermediate Similarity	NPC468984
0.7718	Intermediate Similarity	NPC240848
0.7687	Intermediate Similarity	NPC476978
0.7655	Intermediate Similarity	NPC470884
0.7655	Intermediate Similarity	NPC98424
0.7655	Intermediate Similarity	NPC476133
0.7655	Intermediate Similarity	NPC92784
0.7655	Intermediate Similarity	NPC178662
0.7632	Intermediate Similarity	NPC261934
0.7632	Intermediate Similarity	NPC5194
0.7626	Intermediate Similarity	NPC101719
0.7586	Intermediate Similarity	NPC471264
0.7586	Intermediate Similarity	NPC471265
0.7582	Intermediate Similarity	NPC473002
0.7568	Intermediate Similarity	NPC52748
0.7554	Intermediate Similarity	NPC222466
0.7516	Intermediate Similarity	NPC262166
0.75	Intermediate Similarity	NPC77905
0.7485	Intermediate Similarity	NPC96016
0.7483	Intermediate Similarity	NPC105717
0.7465	Intermediate Similarity	NPC111428
0.7464	Intermediate Similarity	NPC71684
0.7448	Intermediate Similarity	NPC248283
0.7432	Intermediate Similarity	NPC263493
0.7432	Intermediate Similarity	NPC269398
0.7429	Intermediate Similarity	NPC22746
0.7419	Intermediate Similarity	NPC469903
0.74	Intermediate Similarity	NPC471680
0.74	Intermediate Similarity	NPC5620
0.74	Intermediate Similarity	NPC209509
0.7396	Intermediate Similarity	NPC4910
0.7394	Intermediate Similarity	NPC319766
0.7389	Intermediate Similarity	NPC469898
0.7383	Intermediate Similarity	NPC161069
0.7368	Intermediate Similarity	NPC471821
0.7368	Intermediate Similarity	NPC471820
0.7365	Intermediate Similarity	NPC239762
0.7365	Intermediate Similarity	NPC163392
0.7357	Intermediate Similarity	NPC175726
0.7357	Intermediate Similarity	NPC474082
0.7342	Intermediate Similarity	NPC473003
0.7342	Intermediate Similarity	NPC469902
0.7342	Intermediate Similarity	NPC469901
0.7333	Intermediate Similarity	NPC33742
0.732	Intermediate Similarity	NPC2501
0.7294	Intermediate Similarity	NPC329731
0.729	Intermediate Similarity	NPC286551
0.729	Intermediate Similarity	NPC56685
0.729	Intermediate Similarity	NPC202198
0.7259	Intermediate Similarity	NPC276949
0.7259	Intermediate Similarity	NPC35850
0.7215	Intermediate Similarity	NPC324850
0.7208	Intermediate Similarity	NPC129666
0.719	Intermediate Similarity	NPC138775
0.719	Intermediate Similarity	NPC16188
0.7179	Intermediate Similarity	NPC122590
0.7143	Intermediate Similarity	NPC184933
0.7143	Intermediate Similarity	NPC59827
0.7117	Intermediate Similarity	NPC302597
0.7117	Intermediate Similarity	NPC141957
0.7107	Intermediate Similarity	NPC323336
0.7107	Intermediate Similarity	NPC326349
0.7086	Intermediate Similarity	NPC476989
0.7081	Intermediate Similarity	NPC241794
0.7078	Intermediate Similarity	NPC329761
0.7078	Intermediate Similarity	NPC225648
0.7073	Intermediate Similarity	NPC473000
0.7073	Intermediate Similarity	NPC469904
0.7067	Intermediate Similarity	NPC132636
0.7022	Intermediate Similarity	NPC477527
0.7021	Intermediate Similarity	NPC302169
0.702	Intermediate Similarity	NPC476259
0.7006	Intermediate Similarity	NPC233702
0.7	Intermediate Similarity	NPC68865
0.7	Intermediate Similarity	NPC297145
0.7	Intermediate Similarity	NPC127741
0.7	Intermediate Similarity	NPC197743
0.6987	Remote Similarity	NPC13470
0.6974	Remote Similarity	NPC168113
0.6968	Remote Similarity	NPC145113
0.6949	Remote Similarity	NPC239660
0.6949	Remote Similarity	NPC106235
0.6943	Remote Similarity	NPC7817
0.6943	Remote Similarity	NPC475168
0.6941	Remote Similarity	NPC472999
0.6928	Remote Similarity	NPC139326
0.6928	Remote Similarity	NPC197682
0.6928	Remote Similarity	NPC176226
0.6908	Remote Similarity	NPC268841
0.6908	Remote Similarity	NPC307357
0.6908	Remote Similarity	NPC46098
0.6899	Remote Similarity	NPC162104
0.689	Remote Similarity	NPC472923
0.6864	Remote Similarity	NPC469900
0.6863	Remote Similarity	NPC469427
0.6863	Remote Similarity	NPC469426
0.686	Remote Similarity	NPC161143
0.6859	Remote Similarity	NPC128237
0.6859	Remote Similarity	NPC83790
0.6859	Remote Similarity	NPC311658
0.6855	Remote Similarity	NPC473341
0.6839	Remote Similarity	NPC477217
0.6839	Remote Similarity	NPC201244
0.6835	Remote Similarity	NPC473491
0.6824	Remote Similarity	NPC473001
0.6813	Remote Similarity	NPC470902
0.6809	Remote Similarity	NPC254088
0.6769	Remote Similarity	NPC473501
0.6769	Remote Similarity	NPC475439
0.6757	Remote Similarity	NPC469666
0.6752	Remote Similarity	NPC135121
0.6744	Remote Similarity	NPC153554
0.6733	Remote Similarity	NPC246079
0.6732	Remote Similarity	NPC313694
0.6732	Remote Similarity	NPC242159
0.6707	Remote Similarity	NPC471527
0.6706	Remote Similarity	NPC477462
0.6706	Remote Similarity	NPC136797
0.6692	Remote Similarity	NPC25565
0.6691	Remote Similarity	NPC474584
0.6685	Remote Similarity	NPC477526
0.6667	Remote Similarity	NPC244509
0.6667	Remote Similarity	NPC27833
0.6667	Remote Similarity	NPC129486
0.6648	Remote Similarity	NPC165538
0.6646	Remote Similarity	NPC1390
0.6646	Remote Similarity	NPC62104
0.6643	Remote Similarity	NPC220698
0.6629	Remote Similarity	NPC329961
0.6629	Remote Similarity	NPC122427
0.6627	Remote Similarity	NPC471051
0.6627	Remote Similarity	NPC475204
0.6627	Remote Similarity	NPC475123
0.6627	Remote Similarity	NPC471053
0.6627	Remote Similarity	NPC471052
0.6619	Remote Similarity	NPC475013
0.6618	Remote Similarity	NPC130898
0.6618	Remote Similarity	NPC474804
0.6618	Remote Similarity	NPC474973
0.6588	Remote Similarity	NPC328494
0.6587	Remote Similarity	NPC22883
0.6587	Remote Similarity	NPC217804
0.6587	Remote Similarity	NPC5719
0.6587	Remote Similarity	NPC210377
0.6573	Remote Similarity	NPC169328
0.6564	Remote Similarity	NPC476268
0.6562	Remote Similarity	NPC254798
0.655	Remote Similarity	NPC475532
0.655	Remote Similarity	NPC137627
0.6548	Remote Similarity	NPC15068
0.6548	Remote Similarity	NPC61004
0.6545	Remote Similarity	NPC244336
0.6544	Remote Similarity	NPC143516
0.6544	Remote Similarity	NPC473418
0.6528	Remote Similarity	NPC310467
0.6528	Remote Similarity	NPC237420
0.6525	Remote Similarity	NPC476048
0.6512	Remote Similarity	NPC165285
0.6512	Remote Similarity	NPC26108
0.651	Remote Similarity	NPC477937
0.6509	Remote Similarity	NPC63040
0.6509	Remote Similarity	NPC328649
0.6496	Remote Similarity	NPC327481
0.6494	Remote Similarity	NPC314835
0.6488	Remote Similarity	NPC63931
0.6484	Remote Similarity	NPC477638
0.6484	Remote Similarity	NPC477632

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC89489 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	373
0.2-0.3	810
0.3-0.4	2166
0.4-0.5	4102
0.5-0.6	1314
0.6-0.7	207
0.7-0.8	78
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8444	Intermediate Similarity	NPD4125	Approved
0.8358	Intermediate Similarity	NPD2585	Clinical (unspecified phase)
0.8043	Intermediate Similarity	NPD7979	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD3987	Approved
0.7905	Intermediate Similarity	NPD3988	Approved
0.7902	Intermediate Similarity	NPD4126	Approved
0.7899	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD2022	Approved
0.7857	Intermediate Similarity	NPD2047	Approved
0.7857	Intermediate Similarity	NPD2048	Approved
0.7857	Intermediate Similarity	NPD2045	Approved
0.7857	Intermediate Similarity	NPD2051	Approved
0.7857	Intermediate Similarity	NPD2050	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD21	Approved
0.7857	Intermediate Similarity	NPD2049	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD2046	Approved
0.7857	Intermediate Similarity	NPD2044	Approved
0.7857	Intermediate Similarity	NPD2043	Approved
0.774	Intermediate Similarity	NPD2087	Approved
0.774	Intermediate Similarity	NPD2088	Approved
0.7692	Intermediate Similarity	NPD5323	Approved
0.7635	Intermediate Similarity	NPD5264	Approved
0.7635	Intermediate Similarity	NPD5265	Approved
0.7622	Intermediate Similarity	NPD3561	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD8173	Phase 2
0.7586	Intermediate Similarity	NPD8172	Phase 2
0.7568	Intermediate Similarity	NPD2436	Approved
0.7568	Intermediate Similarity	NPD5341	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD2437	Approved
0.7552	Intermediate Similarity	NPD5299	Approved
0.755	Intermediate Similarity	NPD5614	Approved
0.755	Intermediate Similarity	NPD7892	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD5613	Approved
0.7518	Intermediate Similarity	NPD3608	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5367	Discontinued
0.7483	Intermediate Similarity	NPD3480	Approved
0.7482	Intermediate Similarity	NPD2584	Suspended
0.7466	Intermediate Similarity	NPD4782	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD4566	Approved
0.7452	Intermediate Similarity	NPD4567	Approved
0.7448	Intermediate Similarity	NPD4791	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD7113	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7728	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD5004	Approved
0.7338	Intermediate Similarity	NPD5187	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD5229	Approved
0.7338	Intermediate Similarity	NPD5230	Approved
0.7303	Intermediate Similarity	NPD6552	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD1713	Approved
0.7255	Intermediate Similarity	NPD3509	Approved
0.7255	Intermediate Similarity	NPD3510	Approved
0.7255	Intermediate Similarity	NPD8290	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD4648	Approved
0.7244	Intermediate Similarity	NPD4646	Approved
0.7244	Intermediate Similarity	NPD4647	Approved
0.7234	Intermediate Similarity	NPD3073	Approved
0.7234	Intermediate Similarity	NPD3072	Approved
0.7234	Intermediate Similarity	NPD3071	Approved
0.7233	Intermediate Similarity	NPD4557	Approved
0.7178	Intermediate Similarity	NPD6303	Approved
0.7178	Intermediate Similarity	NPD6304	Approved
0.7172	Intermediate Similarity	NPD4676	Approved
0.7163	Intermediate Similarity	NPD4762	Approved
0.7163	Intermediate Similarity	NPD4761	Approved
0.7152	Intermediate Similarity	NPD7965	Phase 2
0.7152	Intermediate Similarity	NPD7964	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD8076	Discontinued
0.7124	Intermediate Similarity	NPD5298	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD8416	Discontinued
0.7081	Intermediate Similarity	NPD2097	Approved
0.7075	Intermediate Similarity	NPD2078	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD3632	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD6901	Phase 3
0.7059	Intermediate Similarity	NPD3508	Approved
0.7055	Intermediate Similarity	NPD5263	Approved
0.7048	Intermediate Similarity	NPD8126	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD8124	Phase 3
0.7047	Intermediate Similarity	NPD8643	Discontinued
0.7034	Intermediate Similarity	NPD3588	Discontinued
0.7	Intermediate Similarity	NPD5725	Approved
0.6994	Remote Similarity	NPD2098	Approved
0.6987	Remote Similarity	NPD2014	Approved
0.6987	Remote Similarity	NPD2016	Approved
0.6987	Remote Similarity	NPD6631	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD2013	Approved
0.6986	Remote Similarity	NPD4177	Approved
0.6986	Remote Similarity	NPD4175	Approved
0.6959	Remote Similarity	NPD1330	Phase 2
0.6959	Remote Similarity	NPD1329	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD8339	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD6860	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4652	Approved
0.6923	Remote Similarity	NPD4706	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD6073	Approved
0.6875	Remote Similarity	NPD6408	Phase 1
0.6871	Remote Similarity	NPD7828	Discontinued
0.6821	Remote Similarity	NPD5780	Phase 2
0.68	Remote Similarity	NPD7634	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD7303	Discontinued
0.6781	Remote Similarity	NPD3125	Approved
0.6757	Remote Similarity	NPD3626	Phase 3
0.6757	Remote Similarity	NPD5759	Approved
0.6752	Remote Similarity	NPD8323	Discontinued
0.6728	Remote Similarity	NPD2891	Approved
0.6728	Remote Similarity	NPD7267	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD3908	Approved
0.6711	Remote Similarity	NPD4757	Clinical (unspecified phase)
0.671	Remote Similarity	NPD7720	Phase 2
0.6705	Remote Similarity	NPD6632	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD480	Approved
0.669	Remote Similarity	NPD6360	Discontinued
0.6689	Remote Similarity	NPD941	Approved
0.6687	Remote Similarity	NPD5638	Approved
0.6667	Remote Similarity	NPD1646	Approved
0.6667	Remote Similarity	NPD2031	Discontinued
0.6667	Remote Similarity	NPD4794	Discontinued
0.6667	Remote Similarity	NPD1581	Approved
0.6667	Remote Similarity	NPD1582	Approved
0.6647	Remote Similarity	NPD8303	Discontinued
0.6644	Remote Similarity	NPD3040	Approved
0.6643	Remote Similarity	NPD6093	Discontinued
0.6643	Remote Similarity	NPD5063	Approved
0.6643	Remote Similarity	NPD5064	Approved
0.6625	Remote Similarity	NPD4432	Discontinued
0.6622	Remote Similarity	NPD4100	Approved
0.6622	Remote Similarity	NPD4099	Approved
0.6618	Remote Similarity	NPD7130	Phase 3
0.6607	Remote Similarity	NPD4508	Discontinued
0.6607	Remote Similarity	NPD7133	Discontinued
0.6605	Remote Similarity	NPD8315	Phase 1
0.6601	Remote Similarity	NPD1644	Approved
0.6601	Remote Similarity	NPD1645	Phase 1
0.6599	Remote Similarity	NPD4677	Discontinued
0.6597	Remote Similarity	NPD4209	Clinical (unspecified phase)
0.659	Remote Similarity	NPD6368	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD5301	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD4680	Discontinued
0.6579	Remote Similarity	NPD5747	Discontinued
0.6561	Remote Similarity	NPD6119	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD5702	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD4504	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD7613	Discontinued
0.648	Remote Similarity	NPD5852	Approved
0.648	Remote Similarity	NPD5851	Approved
0.6474	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2890	Approved
0.6471	Remote Similarity	NPD2888	Approved
0.6471	Remote Similarity	NPD2017	Approved
0.6471	Remote Similarity	NPD2889	Approved
0.6467	Remote Similarity	NPD4151	Approved
0.646	Remote Similarity	NPD6088	Approved
0.6443	Remote Similarity	NPD6325	Discontinued
0.6443	Remote Similarity	NPD6792	Phase 3
0.6438	Remote Similarity	NPD2055	Phase 3
0.6438	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD2054	Approved
0.6433	Remote Similarity	NPD7512	Approved
0.6433	Remote Similarity	NPD7511	Approved
0.6429	Remote Similarity	NPD4153	Approved
0.6423	Remote Similarity	NPD999	Phase 2
0.6409	Remote Similarity	NPD5076	Approved
0.6409	Remote Similarity	NPD5077	Approved
0.6405	Remote Similarity	NPD6075	Approved
0.6405	Remote Similarity	NPD6076	Approved
0.64	Remote Similarity	NPD5484	Approved
0.64	Remote Similarity	NPD5485	Approved
0.6389	Remote Similarity	NPD1344	Phase 2
0.6369	Remote Similarity	NPD6865	Phase 2
0.6369	Remote Similarity	NPD6864	Phase 2
0.6364	Remote Similarity	NPD2543	Discontinued
0.6358	Remote Similarity	NPD3604	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD6681	Discovery
0.635	Remote Similarity	NPD488	Approved
0.635	Remote Similarity	NPD489	Approved
0.6347	Remote Similarity	NPD8630	Approved
0.6335	Remote Similarity	NPD7740	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD3919	Approved
0.6333	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD8351	Phase 2
0.6329	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD5296	Approved
0.6323	Remote Similarity	NPD8265	Approved
0.6323	Remote Similarity	NPD6623	Phase 3
0.6323	Remote Similarity	NPD5272	Discontinued
0.6312	Remote Similarity	NPD3643	Approved
0.6312	Remote Similarity	NPD3642	Approved
0.6312	Remote Similarity	NPD3644	Approved
0.6303	Remote Similarity	NPD6670	Clinical (unspecified phase)
0.6299	Remote Similarity	NPD7908	Discontinued
0.6299	Remote Similarity	NPD5581	Approved
0.6287	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.628	Remote Similarity	NPD6078	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD2516	Approved
0.6276	Remote Similarity	NPD3123	Discovery
0.6273	Remote Similarity	NPD1967	Approved
0.6273	Remote Similarity	NPD1968	Approved
0.6268	Remote Similarity	NPD753	Approved
0.6266	Remote Similarity	NPD6867	Clinical (unspecified phase)

Structure

NPC89489 OpenBabel07101719142D 45 49 0 0 1 0 0 0 0 0999 V2000 -3.7017 -5.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -4.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -4.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7934 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9273 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7934 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0613 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9273 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 3.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 3.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1953 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -4.3794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0613 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 0.9397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3293 -1.9397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8356 2.3794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3420 0.9397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3420 -1.9397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8356 -3.3794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6865 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 1.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -2.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -3.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 2.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -3.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 3.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -4.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 2.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -0.3368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 45 1 0 0 0 0 20 4 1 1 0 0 0 22 17 1 1 0 0 0 22 31 1 0 0 0 0 22 34 1 0 0 0 0 23 18 1 1 0 0 0 23 28 1 0 0 0 0 23 35 1 0 0 0 0 24 13 1 6 0 0 0 24 29 1 0 0 0 0 24 38 1 0 0 0 0 25 14 1 6 0 0 0 25 32 1 0 0 0 0 25 39 1 0 0 0 0 26 19 1 6 0 0 0 26 33 1 0 0 0 0 26 36 1 0 0 0 0 27 20 1 6 0 0 0 27 30 1 0 0 0 0 27 37 1 0 0 0 0 28 37 2 3 0 0 0 28 40 1 0 0 0 0 29 34 2 3 0 0 0 29 41 1 0 0 0 0 30 36 2 3 0 0 0 30 42 1 0 0 0 0 31 35 2 0 0 0 0 31 45 1 0 0 0 0 32 38 1 0 0 0 0 32 43 2 0 0 0 0 33 39 1 0 0 0 0 33 44 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	70697324
ChEMBL	CHEMBL2087233
ZINC

Physicochemical Properties

Molecular Weight:	638.33
ALogP:	-2.4169
MLogP:	3.77
XLogP:	4.585
# Rotatable Bonds:	12
Polar Surface Area:	176.05
# H-Bond Aceptor:	11
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	45

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