NPASS Natural Product

Natural Product: NPC262077

Natural Product ID:	NPC262077
Common Name:	Alternaramide
IUPAC Name:
Synonyms:	Alternaramide
Molecular Formula:	C33H40N4O6
Standard InCHIKey:	IZCWSRIIMBIBGB-MASCHLQQSA-N
Standard InCHI:	InChI=1S/C33H40N4O6/c1-21(2)28-30(39)35-25(20-23-13-7-4-8-14-23)31(40)36-17-9-15-26(36)29(38)34-24(19-22-11-5-3-6-12-22)32(41)37-18-10-16-27(37)33(42)43-28/h3-8,11-14,21,24-28H,9-10,15-20H2,1-2H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,28+/m1/s1
Canonical SMILES:	OC1=N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(=N[C@@H](C(=O)N2[C@H]1CCC2)Cc1ccccc1)O)C(C)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
NPO33089	Alternaria sp. SF-5016	Species	Pleosporaceae	Eukaryota				PMID[19943624]

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Individual Protein	1
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	8	mm	20524638
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	49	%	15844961
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	13	mm	16872131

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 NPC262077 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	97
0.1-0.2	556
0.2-0.3	1912
0.3-0.4	10296
0.4-0.5	14830
0.5-0.6	2589
0.6-0.7	382
0.7-0.8	165
0.8-0.85	32
0.85-0.9	29
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9	High Similarity	NPC52748
0.8936	High Similarity	NPC209509
0.8929	High Similarity	NPC161069
0.8897	High Similarity	NPC122590
0.8881	High Similarity	NPC471820
0.8881	High Similarity	NPC471821
0.8865	High Similarity	NPC476978
0.8849	High Similarity	NPC476133
0.8849	High Similarity	NPC92784
0.8849	High Similarity	NPC470884
0.8849	High Similarity	NPC98424
0.8849	High Similarity	NPC178662
0.8777	High Similarity	NPC127741
0.875	High Similarity	NPC240848
0.869	High Similarity	NPC2501
0.8681	High Similarity	NPC138775
0.8671	High Similarity	NPC315266
0.8613	High Similarity	NPC200589
0.8592	High Similarity	NPC263493
0.8592	High Similarity	NPC269398
0.8542	High Similarity	NPC313867
0.8542	High Similarity	NPC5620
0.8542	High Similarity	NPC316008
0.8533	High Similarity	NPC297145
0.8533	High Similarity	NPC197743
0.8521	High Similarity	NPC268841
0.8521	High Similarity	NPC307357
0.8521	High Similarity	NPC46098
0.8511	High Similarity	NPC471265
0.8511	High Similarity	NPC471264
0.8483	Intermediate Similarity	NPC314358
0.8472	Intermediate Similarity	NPC314388
0.8472	Intermediate Similarity	NPC315283
0.8417	Intermediate Similarity	NPC130309
0.8414	Intermediate Similarity	NPC477217
0.8414	Intermediate Similarity	NPC201244
0.8392	Intermediate Similarity	NPC163392
0.8392	Intermediate Similarity	NPC239762
0.838	Intermediate Similarity	NPC68865
0.8358	Intermediate Similarity	NPC200964
0.8354	Intermediate Similarity	NPC477462
0.8322	Intermediate Similarity	NPC162104
0.8312	Intermediate Similarity	NPC471053
0.8312	Intermediate Similarity	NPC471052
0.8312	Intermediate Similarity	NPC471051
0.8311	Intermediate Similarity	NPC129666
0.8299	Intermediate Similarity	NPC145113
0.8299	Intermediate Similarity	NPC135121
0.8276	Intermediate Similarity	NPC197682
0.8273	Intermediate Similarity	NPC473322
0.8239	Intermediate Similarity	NPC26108
0.8207	Intermediate Similarity	NPC168113
0.8182	Intermediate Similarity	NPC471527
0.8176	Intermediate Similarity	NPC329761
0.8176	Intermediate Similarity	NPC225648
0.8169	Intermediate Similarity	NPC287401
0.8156	Intermediate Similarity	NPC255447
0.8151	Intermediate Similarity	NPC176226
0.8043	Intermediate Similarity	NPC46427
0.8043	Intermediate Similarity	NPC6975
0.8027	Intermediate Similarity	NPC139326
0.8	Intermediate Similarity	NPC105717
0.7986	Intermediate Similarity	NPC248283
0.7971	Intermediate Similarity	NPC252878
0.7949	Intermediate Similarity	NPC469901
0.7947	Intermediate Similarity	NPC283783
0.7941	Intermediate Similarity	NPC237420
0.7941	Intermediate Similarity	NPC470546
0.7922	Intermediate Similarity	NPC469903
0.7914	Intermediate Similarity	NPC175726
0.7914	Intermediate Similarity	NPC474082
0.7899	Intermediate Similarity	NPC202521
0.7891	Intermediate Similarity	NPC476259
0.7885	Intermediate Similarity	NPC1390
0.7885	Intermediate Similarity	NPC62104
0.7868	Intermediate Similarity	NPC470545
0.784	Intermediate Similarity	NPC137627
0.7834	Intermediate Similarity	NPC469902
0.7826	Intermediate Similarity	NPC476990
0.7823	Intermediate Similarity	NPC89489
0.7799	Intermediate Similarity	NPC63931
0.7794	Intermediate Similarity	NPC470544
0.7794	Intermediate Similarity	NPC285926
0.7794	Intermediate Similarity	NPC315276
0.7794	Intermediate Similarity	NPC14672
0.7792	Intermediate Similarity	NPC473341
0.7792	Intermediate Similarity	NPC286551
0.7785	Intermediate Similarity	NPC77905
0.7778	Intermediate Similarity	NPC475168
0.7778	Intermediate Similarity	NPC7817
0.7762	Intermediate Similarity	NPC111428
0.7742	Intermediate Similarity	NPC473002
0.774	Intermediate Similarity	NPC141050
0.7737	Intermediate Similarity	NPC169328
0.7718	Intermediate Similarity	NPC469427
0.7718	Intermediate Similarity	NPC469426
0.7707	Intermediate Similarity	NPC324850
0.7703	Intermediate Similarity	NPC132636
0.7692	Intermediate Similarity	NPC105114
0.7692	Intermediate Similarity	NPC239990
0.7692	Intermediate Similarity	NPC89923
0.7692	Intermediate Similarity	NPC152850
0.7692	Intermediate Similarity	NPC71933
0.7688	Intermediate Similarity	NPC210377
0.7688	Intermediate Similarity	NPC22883
0.7688	Intermediate Similarity	NPC217804
0.7688	Intermediate Similarity	NPC472923
0.7688	Intermediate Similarity	NPC5719
0.7683	Intermediate Similarity	NPC317725
0.7683	Intermediate Similarity	NPC326407
0.7683	Intermediate Similarity	NPC473354
0.7683	Intermediate Similarity	NPC317362
0.7683	Intermediate Similarity	NPC471165
0.7683	Intermediate Similarity	NPC318930
0.7681	Intermediate Similarity	NPC310467
0.7677	Intermediate Similarity	NPC202198
0.7669	Intermediate Similarity	NPC89831
0.764	Intermediate Similarity	NPC15068
0.7628	Intermediate Similarity	NPC470902
0.7622	Intermediate Similarity	NPC273755
0.7622	Intermediate Similarity	NPC136453
0.7603	Intermediate Similarity	NPC246079
0.7593	Intermediate Similarity	NPC63040
0.7582	Intermediate Similarity	NPC16188
0.7574	Intermediate Similarity	NPC471050
0.7574	Intermediate Similarity	NPC471048
0.7574	Intermediate Similarity	NPC471049
0.7569	Intermediate Similarity	NPC319766
0.7566	Intermediate Similarity	NPC322878
0.7564	Intermediate Similarity	NPC262166
0.7552	Intermediate Similarity	NPC101719
0.7546	Intermediate Similarity	NPC469904
0.7536	Intermediate Similarity	NPC239357
0.7534	Intermediate Similarity	NPC157311
0.753	Intermediate Similarity	NPC50016
0.7518	Intermediate Similarity	NPC71684
0.7515	Intermediate Similarity	NPC306804
0.75	Intermediate Similarity	NPC473003
0.75	Intermediate Similarity	NPC475204
0.75	Intermediate Similarity	NPC475123
0.7485	Intermediate Similarity	NPC294516
0.7485	Intermediate Similarity	NPC107938
0.7485	Intermediate Similarity	NPC302597
0.7483	Intermediate Similarity	NPC222466
0.7483	Intermediate Similarity	NPC44805
0.7483	Intermediate Similarity	NPC8761
0.7471	Intermediate Similarity	NPC294951
0.747	Intermediate Similarity	NPC155506
0.747	Intermediate Similarity	NPC159767
0.747	Intermediate Similarity	NPC279871
0.7466	Intermediate Similarity	NPC300315
0.7456	Intermediate Similarity	NPC476321
0.7447	Intermediate Similarity	NPC45777
0.7447	Intermediate Similarity	NPC477061
0.7442	Intermediate Similarity	NPC94862
0.744	Intermediate Similarity	NPC45037
0.7439	Intermediate Similarity	NPC473000
0.7438	Intermediate Similarity	NPC469898
0.7425	Intermediate Similarity	NPC469900
0.7413	Intermediate Similarity	NPC35996
0.7412	Intermediate Similarity	NPC471526
0.74	Intermediate Similarity	NPC43755
0.7394	Intermediate Similarity	NPC40234
0.7391	Intermediate Similarity	NPC33742
0.7389	Intermediate Similarity	NPC233702
0.7378	Intermediate Similarity	NPC141957
0.7365	Intermediate Similarity	NPC476227
0.7349	Intermediate Similarity	NPC230611
0.7346	Intermediate Similarity	NPC241794
0.7342	Intermediate Similarity	NPC261934
0.7342	Intermediate Similarity	NPC5194
0.7337	Intermediate Similarity	NPC269750
0.7337	Intermediate Similarity	NPC194671
0.731	Intermediate Similarity	NPC470903
0.731	Intermediate Similarity	NPC470112
0.731	Intermediate Similarity	NPC47667
0.731	Intermediate Similarity	NPC167763
0.7305	Intermediate Similarity	NPC248670
0.7289	Intermediate Similarity	NPC196091
0.7279	Intermediate Similarity	NPC213969
0.7279	Intermediate Similarity	NPC165726
0.7278	Intermediate Similarity	NPC473001
0.7262	Intermediate Similarity	NPC136797
0.7262	Intermediate Similarity	NPC473402
0.7257	Intermediate Similarity	NPC473305
0.7257	Intermediate Similarity	NPC163961
0.7255	Intermediate Similarity	NPC476989
0.725	Intermediate Similarity	NPC476268
0.7239	Intermediate Similarity	NPC73655
0.7229	Intermediate Similarity	NPC280022
0.7215	Intermediate Similarity	NPC473491
0.7212	Intermediate Similarity	NPC254700
0.7203	Intermediate Similarity	NPC190663
0.7194	Intermediate Similarity	NPC276949
0.7194	Intermediate Similarity	NPC35850
0.7186	Intermediate Similarity	NPC46009
0.7179	Intermediate Similarity	NPC81026
0.7143	Intermediate Similarity	NPC477937
0.7143	Intermediate Similarity	NPC4910
0.7135	Intermediate Similarity	NPC475421

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC262077 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	93
0.1-0.2	283
0.2-0.3	578
0.3-0.4	1707
0.4-0.5	3880
0.5-0.6	2147
0.6-0.7	389
0.7-0.8	79
0.8-0.85	5
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	NPD2584	Suspended
0.8252	Intermediate Similarity	NPD8172	Phase 2
0.8252	Intermediate Similarity	NPD8173	Phase 2
0.8071	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6073	Approved
0.7933	Intermediate Similarity	NPD8323	Discontinued
0.7931	Intermediate Similarity	NPD7113	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD4175	Approved
0.7887	Intermediate Similarity	NPD4177	Approved
0.7877	Intermediate Similarity	NPD5725	Approved
0.7823	Intermediate Similarity	NPD6852	Discontinued
0.7746	Intermediate Similarity	NPD2585	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD7979	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD8643	Discontinued
0.7682	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD7634	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD4782	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD8416	Discontinued
0.7586	Intermediate Similarity	NPD4125	Approved
0.7586	Intermediate Similarity	NPD5263	Approved
0.7535	Intermediate Similarity	NPD3073	Approved
0.7535	Intermediate Similarity	NPD3071	Approved
0.7535	Intermediate Similarity	NPD3072	Approved
0.7517	Intermediate Similarity	NPD3626	Phase 3
0.75	Intermediate Similarity	NPD6623	Phase 3
0.7484	Intermediate Similarity	NPD6088	Approved
0.7484	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD4676	Approved
0.7465	Intermediate Similarity	NPD4762	Approved
0.7465	Intermediate Similarity	NPD4761	Approved
0.7451	Intermediate Similarity	NPD5264	Approved
0.7451	Intermediate Similarity	NPD5265	Approved
0.7432	Intermediate Similarity	NPD5747	Discontinued
0.7421	Intermediate Similarity	NPD8417	Discontinued
0.7421	Intermediate Similarity	NPD7267	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD7728	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD7965	Phase 2
0.741	Intermediate Similarity	NPD7964	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7613	Discontinued
0.7383	Intermediate Similarity	NPD4791	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD6631	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7511	Approved
0.7368	Intermediate Similarity	NPD7512	Approved
0.7351	Intermediate Similarity	NPD6901	Phase 3
0.7343	Intermediate Similarity	NPD4706	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD8103	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD4794	Discontinued
0.7296	Intermediate Similarity	NPD8315	Phase 1
0.7284	Intermediate Similarity	NPD4557	Approved
0.7279	Intermediate Similarity	NPD5759	Approved
0.7273	Intermediate Similarity	NPD5341	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4153	Approved
0.7267	Intermediate Similarity	NPD5296	Approved
0.7248	Intermediate Similarity	NPD3632	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD4619	Approved
0.7248	Intermediate Similarity	NPD4621	Approved
0.7237	Intermediate Similarity	NPD6294	Approved
0.7237	Intermediate Similarity	NPD6295	Approved
0.7211	Intermediate Similarity	NPD3608	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD8076	Discontinued
0.7192	Intermediate Similarity	NPD6792	Phase 3
0.7181	Intermediate Similarity	NPD4738	Phase 2
0.7171	Intermediate Similarity	NPD7510	Approved
0.7133	Intermediate Similarity	NPD2078	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD4504	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD4126	Approved
0.7123	Intermediate Similarity	NPD4677	Discontinued
0.7105	Intermediate Similarity	NPD3908	Approved
0.7101	Intermediate Similarity	NPD8124	Phase 3
0.7101	Intermediate Similarity	NPD8126	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD3604	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD3588	Discontinued
0.7089	Intermediate Similarity	NPD8290	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD5301	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7599	Phase 2
0.7063	Intermediate Similarity	NPD2218	Phase 2
0.7063	Intermediate Similarity	NPD6343	Approved
0.7063	Intermediate Similarity	NPD6345	Approved
0.7063	Intermediate Similarity	NPD2217	Approved
0.7055	Intermediate Similarity	NPD1663	Discontinued
0.7039	Intermediate Similarity	NPD8265	Approved
0.703	Intermediate Similarity	NPD7600	Phase 2
0.702	Intermediate Similarity	NPD1329	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD1330	Phase 2
0.6993	Remote Similarity	NPD5990	Approved
0.6993	Remote Similarity	NPD5991	Approved
0.6988	Remote Similarity	NPD8351	Phase 2
0.6987	Remote Similarity	NPD7720	Phase 2
0.6954	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD5004	Approved
0.6943	Remote Similarity	NPD6119	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6681	Discovery
0.6934	Remote Similarity	NPD7130	Phase 3
0.6933	Remote Similarity	NPD5204	Approved
0.6933	Remote Similarity	NPD3040	Approved
0.6928	Remote Similarity	NPD6311	Approved
0.6928	Remote Similarity	NPD6309	Approved
0.6928	Remote Similarity	NPD6310	Approved
0.6918	Remote Similarity	NPD6552	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD5581	Approved
0.6897	Remote Similarity	NPD5981	Approved
0.6879	Remote Similarity	NPD2022	Approved
0.6879	Remote Similarity	NPD4152	Approved
0.6871	Remote Similarity	NPD4647	Approved
0.6871	Remote Similarity	NPD4646	Approved
0.6871	Remote Similarity	NPD4648	Approved
0.6867	Remote Similarity	NPD4151	Approved
0.6863	Remote Similarity	NPD3561	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD3480	Approved
0.6857	Remote Similarity	NPD3642	Approved
0.6857	Remote Similarity	NPD3643	Approved
0.6857	Remote Similarity	NPD3644	Approved
0.6848	Remote Similarity	NPD7105	Phase 1
0.6846	Remote Similarity	NPD3125	Approved
0.6842	Remote Similarity	NPD2049	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD2046	Approved
0.6842	Remote Similarity	NPD2044	Approved
0.6842	Remote Similarity	NPD21	Approved
0.6842	Remote Similarity	NPD2048	Approved
0.6842	Remote Similarity	NPD2050	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD2043	Approved
0.6842	Remote Similarity	NPD2051	Approved
0.6842	Remote Similarity	NPD2047	Approved
0.6842	Remote Similarity	NPD2045	Approved
0.6835	Remote Similarity	NPD2436	Approved
0.6835	Remote Similarity	NPD2437	Approved
0.6824	Remote Similarity	NPD7485	Phase 3
0.6824	Remote Similarity	NPD7484	Phase 3
0.6821	Remote Similarity	NPD3664	Approved
0.6821	Remote Similarity	NPD3661	Approved
0.6821	Remote Similarity	NPD3663	Approved
0.6821	Remote Similarity	NPD3662	Phase 3
0.6821	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5323	Approved
0.6815	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.681	Remote Similarity	NPD7131	Phase 3
0.6805	Remote Similarity	NPD8303	Discontinued
0.68	Remote Similarity	NPD2627	Approved
0.68	Remote Similarity	NPD2628	Approved
0.68	Remote Similarity	NPD2160	Approved
0.68	Remote Similarity	NPD2626	Approved
0.68	Remote Similarity	NPD2159	Approved
0.68	Remote Similarity	NPD2625	Approved
0.6784	Remote Similarity	NPD7608	Discontinued
0.6776	Remote Similarity	NPD2613	Approved
0.6776	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD2087	Approved
0.6772	Remote Similarity	NPD2088	Approved
0.6757	Remote Similarity	NPD4215	Approved
0.6757	Remote Similarity	NPD4218	Approved
0.6757	Remote Similarity	NPD3132	Approved
0.6757	Remote Similarity	NPD2608	Approved
0.6757	Remote Similarity	NPD2610	Approved
0.6757	Remote Similarity	NPD4217	Approved
0.6757	Remote Similarity	NPD4216	Approved
0.6757	Remote Similarity	NPD3131	Approved
0.6757	Remote Similarity	NPD2612	Approved
0.6757	Remote Similarity	NPD2609	Approved
0.6757	Remote Similarity	NPD2611	Approved
0.6753	Remote Similarity	NPD2571	Approved
0.6753	Remote Similarity	NPD3090	Approved
0.6753	Remote Similarity	NPD3614	Approved
0.6753	Remote Similarity	NPD3089	Approved
0.6753	Remote Similarity	NPD2573	Approved
0.6753	Remote Similarity	NPD3615	Approved
0.6753	Remote Similarity	NPD2574	Discontinued
0.6753	Remote Similarity	NPD2570	Approved
0.6753	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD4746	Phase 3
0.6753	Remote Similarity	NPD2566	Approved
0.6753	Remote Similarity	NPD4745	Approved
0.6753	Remote Similarity	NPD3087	Approved
0.6753	Remote Similarity	NPD3088	Approved
0.6753	Remote Similarity	NPD941	Approved
0.6753	Remote Similarity	NPD3616	Approved
0.675	Remote Similarity	NPD5298	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD5229	Approved
0.6748	Remote Similarity	NPD5230	Approved
0.6736	Remote Similarity	NPD1348	Approved
0.6733	Remote Similarity	NPD2031	Discontinued
0.6728	Remote Similarity	NPD7892	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD5614	Approved
0.6728	Remote Similarity	NPD3987	Approved
0.6728	Remote Similarity	NPD3988	Approved
0.6728	Remote Similarity	NPD5613	Approved
0.6726	Remote Similarity	NPD7080	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD3598	Phase 3
0.6711	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7011	Discontinued
0.669	Remote Similarity	NPD4576	Approved
0.669	Remote Similarity	NPD4574	Approved
0.6689	Remote Similarity	NPD5187	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD5299	Approved
0.6687	Remote Similarity	NPD5942	Approved
0.6687	Remote Similarity	NPD4432	Discontinued
0.6687	Remote Similarity	NPD5941	Approved
0.6686	Remote Similarity	NPD5681	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4685	Phase 3

Structure

NPC262077 OpenBabel07101718202D 43 47 0 0 1 0 0 0 0 0999 V2000 -2.3103 0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 3.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 3.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 3.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 2.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 4.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 5.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5869 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 3.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 4.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 5.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 1.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 3.5743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8116 3.8698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8605 -0.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5547 3.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 2.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.7653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 4.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -0.2955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 3.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 5.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.4511 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 21 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 24 19 1 6 0 0 0 24 32 1 0 0 0 0 24 34 1 0 0 0 0 25 20 1 6 0 0 0 25 31 1 0 0 0 0 25 35 1 0 0 0 0 26 15 1 1 0 0 0 26 29 1 0 0 0 0 26 36 1 0 0 0 0 27 16 1 1 0 0 0 27 33 1 0 0 0 0 27 37 1 0 0 0 0 28 21 1 1 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 29 34 2 3 0 0 0 29 38 1 0 0 0 0 30 35 2 3 0 0 0 30 39 1 0 0 0 0 31 36 1 0 0 0 0 31 40 2 0 0 0 0 32 37 1 0 0 0 0 32 41 2 0 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44605719
ChEMBL	CHEMBL1077115
ZINC

Physicochemical Properties

Molecular Weight:	588.29
ALogP:	-2.7405
MLogP:	3.99
XLogP:	7.016
# Rotatable Bonds:	9
Polar Surface Area:	132.1
# H-Bond Aceptor:	10
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	43

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