NPASS Natural Product

Natural Product: NPC247298

Natural Product ID:	NPC247298
Common Name:	Erythro-Discarine D
IUPAC Name:	(2S)-N-[(2Z,6S,9S,10S)-6-benzyl-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-2-(dimethylamino)-4-methylpentanamide
Synonyms:
Molecular Formula:	C34H40N4O4
Standard InCHIKey:	NAMLDTWANUOXLT-WLDNGRNGSA-N
Standard InCHI:	InChI=1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-/t28-,29-,30-,31-/m0/s1
Canonical SMILES:	CC(C[C@@H](C(=N[C@@H]1C(=N[C@@H](Cc2ccccc2)C(=N/C=Cc2ccc(O[C@H]1c1ccccc1)cc2)O)O)O)N(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
NPO25938	Discaria febrifuga	Species	Rhamnaceae	Eukaryota				PMID[23819826]

Biological Activity

Activity Type	# Activity
Others	11

Activity Type	# Activity
Organism	9
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1277	Organism	Staphylococcus epidermidis ATCC 12228	Staphylococcus epidermidis ATCC 12228	Activity	>	50	ug	23811093
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	>	50	ug	18077425
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	>	50	ug	18077425
NPT2	Others	Unspecified		Activity	>	50	ug	18077425
NPT186	Organism	Candida tropicalis	Candida tropicalis	Activity	>	50	ug	18077425
NPT2580	Organism	Candida dubliniensis	Candida dubliniensis	Activity	>	50	ug	18077425
NPT20	Organism	Candida albicans	Candida albicans	Activity	>	50	ug	18077425
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Activity	>	50	ug	18077425
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	>	50	ug	18077425
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	>	50	ug	18077425

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 NPC247298 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	131
0.1-0.2	908
0.2-0.3	3141
0.3-0.4	9291
0.4-0.5	3849
0.5-0.6	10201
0.6-0.7	3148
0.7-0.8	211
0.8-0.85	2
0.85-0.9	2
0.9-0.95	1
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9854	High Similarity	NPC245974
0.9704	High Similarity	NPC212850
0.9704	High Similarity	NPC83289
0.9704	High Similarity	NPC189724
0.9185	High Similarity	NPC274732
0.8905	High Similarity	NPC471953
0.8627	High Similarity	NPC254700
0.8235	Intermediate Similarity	NPC56635
0.8029	Intermediate Similarity	NPC263835
0.7956	Intermediate Similarity	NPC256369
0.7929	Intermediate Similarity	NPC211218
0.7895	Intermediate Similarity	NPC132771
0.7872	Intermediate Similarity	NPC62101
0.7872	Intermediate Similarity	NPC95733
0.7826	Intermediate Similarity	NPC43275
0.7817	Intermediate Similarity	NPC29477
0.7771	Intermediate Similarity	NPC233926
0.775	Intermediate Similarity	NPC472923
0.7744	Intermediate Similarity	NPC164608
0.774	Intermediate Similarity	NPC97870
0.774	Intermediate Similarity	NPC307123
0.774	Intermediate Similarity	NPC247018
0.774	Intermediate Similarity	NPC470392
0.7722	Intermediate Similarity	NPC287757
0.7722	Intermediate Similarity	NPC319320
0.7692	Intermediate Similarity	NPC47672
0.7676	Intermediate Similarity	NPC255253
0.7664	Intermediate Similarity	NPC317254
0.7664	Intermediate Similarity	NPC303370
0.7658	Intermediate Similarity	NPC212699
0.7658	Intermediate Similarity	NPC207675
0.7643	Intermediate Similarity	NPC321133
0.7628	Intermediate Similarity	NPC258222
0.7613	Intermediate Similarity	NPC277857
0.7613	Intermediate Similarity	NPC115144
0.7588	Intermediate Similarity	NPC315542
0.7582	Intermediate Similarity	NPC63628
0.7582	Intermediate Similarity	NPC178466
0.7564	Intermediate Similarity	NPC470935
0.7564	Intermediate Similarity	NPC471032
0.7561	Intermediate Similarity	NPC196091
0.756	Intermediate Similarity	NPC32064
0.7554	Intermediate Similarity	NPC311737
0.7554	Intermediate Similarity	NPC38458
0.7546	Intermediate Similarity	NPC473502
0.753	Intermediate Similarity	NPC158277
0.7485	Intermediate Similarity	NPC50380
0.7485	Intermediate Similarity	NPC179250
0.7484	Intermediate Similarity	NPC9373
0.7484	Intermediate Similarity	NPC5462
0.7484	Intermediate Similarity	NPC313414
0.7483	Intermediate Similarity	NPC471314
0.7483	Intermediate Similarity	NPC471315
0.7482	Intermediate Similarity	NPC82963
0.7471	Intermediate Similarity	NPC473378
0.7471	Intermediate Similarity	NPC473407
0.747	Intermediate Similarity	NPC248670
0.7465	Intermediate Similarity	NPC83279
0.7455	Intermediate Similarity	NPC90984
0.7451	Intermediate Similarity	NPC195814
0.7447	Intermediate Similarity	NPC283760
0.7442	Intermediate Similarity	NPC276120
0.7434	Intermediate Similarity	NPC476989
0.7434	Intermediate Similarity	NPC299583
0.7434	Intermediate Similarity	NPC197921
0.7432	Intermediate Similarity	NPC114102
0.7431	Intermediate Similarity	NPC307020
0.7429	Intermediate Similarity	NPC323948
0.741	Intermediate Similarity	NPC230611
0.7405	Intermediate Similarity	NPC139699
0.7405	Intermediate Similarity	NPC114659
0.7403	Intermediate Similarity	NPC266741
0.7403	Intermediate Similarity	NPC222039
0.7403	Intermediate Similarity	NPC100478
0.7394	Intermediate Similarity	NPC53596
0.7394	Intermediate Similarity	NPC186617
0.7394	Intermediate Similarity	NPC41801
0.7394	Intermediate Similarity	NPC160120
0.7394	Intermediate Similarity	NPC17388
0.7394	Intermediate Similarity	NPC289330
0.7394	Intermediate Similarity	NPC471308
0.7389	Intermediate Similarity	NPC324081
0.7386	Intermediate Similarity	NPC91953
0.7386	Intermediate Similarity	NPC168861
0.7386	Intermediate Similarity	NPC469360
0.7384	Intermediate Similarity	NPC138083
0.7383	Intermediate Similarity	NPC244866
0.7372	Intermediate Similarity	NPC166837
0.7368	Intermediate Similarity	NPC204848
0.7368	Intermediate Similarity	NPC41473
0.7368	Intermediate Similarity	NPC312770
0.7368	Intermediate Similarity	NPC14600
0.7368	Intermediate Similarity	NPC160607
0.7357	Intermediate Similarity	NPC258992
0.7355	Intermediate Similarity	NPC135349
0.7355	Intermediate Similarity	NPC81026
0.7351	Intermediate Similarity	NPC6570
0.7349	Intermediate Similarity	NPC471568
0.7349	Intermediate Similarity	NPC473693
0.7348	Intermediate Similarity	NPC311357
0.7347	Intermediate Similarity	NPC251571
0.7342	Intermediate Similarity	NPC233702
0.7338	Intermediate Similarity	NPC118202
0.7333	Intermediate Similarity	NPC107938
0.7333	Intermediate Similarity	NPC294516
0.7329	Intermediate Similarity	NPC320242
0.7329	Intermediate Similarity	NPC156311
0.7321	Intermediate Similarity	NPC473402
0.7321	Intermediate Similarity	NPC155506
0.7321	Intermediate Similarity	NPC279871
0.7321	Intermediate Similarity	NPC159767
0.7314	Intermediate Similarity	NPC29531
0.7312	Intermediate Similarity	NPC127402
0.731	Intermediate Similarity	NPC328267
0.7303	Intermediate Similarity	NPC149962
0.7296	Intermediate Similarity	NPC182119
0.7294	Intermediate Similarity	NPC475421
0.7289	Intermediate Similarity	NPC470936
0.7279	Intermediate Similarity	NPC301713
0.7278	Intermediate Similarity	NPC473491
0.7267	Intermediate Similarity	NPC214869
0.7266	Intermediate Similarity	NPC26524
0.7263	Intermediate Similarity	NPC144314
0.7256	Intermediate Similarity	NPC22014
0.7255	Intermediate Similarity	NPC214988
0.7248	Intermediate Similarity	NPC195749
0.7248	Intermediate Similarity	NPC52029
0.7248	Intermediate Similarity	NPC35961
0.7246	Intermediate Similarity	NPC40234
0.7226	Intermediate Similarity	NPC474128
0.7226	Intermediate Similarity	NPC258056
0.7226	Intermediate Similarity	NPC474272
0.7225	Intermediate Similarity	NPC294951
0.7222	Intermediate Similarity	NPC18249
0.7222	Intermediate Similarity	NPC140915
0.7222	Intermediate Similarity	NPC187028
0.7222	Intermediate Similarity	NPC197741
0.7222	Intermediate Similarity	NPC50548
0.7222	Intermediate Similarity	NPC10221
0.7222	Intermediate Similarity	NPC305700
0.7216	Intermediate Similarity	NPC174122
0.7216	Intermediate Similarity	NPC64140
0.7209	Intermediate Similarity	NPC475396
0.72	Intermediate Similarity	NPC326966
0.7197	Intermediate Similarity	NPC16188
0.7193	Intermediate Similarity	NPC45037
0.7193	Intermediate Similarity	NPC194671
0.7193	Intermediate Similarity	NPC269750
0.7188	Intermediate Similarity	NPC109968
0.7182	Intermediate Similarity	NPC123859
0.7181	Intermediate Similarity	NPC155838
0.7178	Intermediate Similarity	NPC107602
0.7174	Intermediate Similarity	NPC474149
0.7168	Intermediate Similarity	NPC470903
0.7168	Intermediate Similarity	NPC167763
0.7168	Intermediate Similarity	NPC470112
0.7162	Intermediate Similarity	NPC218323
0.7161	Intermediate Similarity	NPC477837
0.7161	Intermediate Similarity	NPC477838
0.716	Intermediate Similarity	NPC137627
0.716	Intermediate Similarity	NPC306804
0.716	Intermediate Similarity	NPC273755
0.7159	Intermediate Similarity	NPC234069
0.7153	Intermediate Similarity	NPC146530
0.7152	Intermediate Similarity	NPC191863
0.7152	Intermediate Similarity	NPC133470
0.7152	Intermediate Similarity	NPC289776
0.7151	Intermediate Similarity	NPC471563
0.7143	Intermediate Similarity	NPC193528
0.7143	Intermediate Similarity	NPC242728
0.7143	Intermediate Similarity	NPC269383
0.7143	Intermediate Similarity	NPC151030
0.7125	Intermediate Similarity	NPC76412
0.7124	Intermediate Similarity	NPC237227
0.7124	Intermediate Similarity	NPC64205
0.7124	Intermediate Similarity	NPC138365
0.7118	Intermediate Similarity	NPC473354
0.7118	Intermediate Similarity	NPC476227
0.7115	Intermediate Similarity	NPC204546
0.7114	Intermediate Similarity	NPC186898
0.7105	Intermediate Similarity	NPC267237
0.7095	Intermediate Similarity	NPC136112
0.7095	Intermediate Similarity	NPC141739
0.7086	Intermediate Similarity	NPC299806
0.7076	Intermediate Similarity	NPC50016
0.7073	Intermediate Similarity	NPC87363
0.7069	Intermediate Similarity	NPC471526
0.7059	Intermediate Similarity	NPC29650
0.7059	Intermediate Similarity	NPC470393
0.7055	Intermediate Similarity	NPC474862
0.7042	Intermediate Similarity	NPC37302
0.7041	Intermediate Similarity	NPC250846
0.7041	Intermediate Similarity	NPC240841
0.7041	Intermediate Similarity	NPC317272
0.7041	Intermediate Similarity	NPC268503
0.7041	Intermediate Similarity	NPC42549
0.7041	Intermediate Similarity	NPC256012
0.7039	Intermediate Similarity	NPC118419
0.7037	Intermediate Similarity	NPC39431
0.7032	Intermediate Similarity	NPC231163

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC247298 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	119
0.1-0.2	470
0.2-0.3	808
0.3-0.4	1498
0.4-0.5	2547
0.5-0.6	2317
0.6-0.7	1168
0.7-0.8	222
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8239	Intermediate Similarity	NPD7477	Discontinued
0.8214	Intermediate Similarity	NPD4993	Discontinued
0.8188	Intermediate Similarity	NPD6583	Phase 3
0.8188	Intermediate Similarity	NPD6582	Phase 2
0.8089	Intermediate Similarity	NPD8070	Approved
0.8088	Intermediate Similarity	NPD6830	Clinical (unspecified phase)
0.8058	Intermediate Similarity	NPD3676	Clinical (unspecified phase)
0.8042	Intermediate Similarity	NPD3056	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD7596	Clinical (unspecified phase)
0.8015	Intermediate Similarity	NPD6580	Approved
0.8015	Intermediate Similarity	NPD6581	Approved
0.8014	Intermediate Similarity	NPD6584	Phase 3
0.7974	Intermediate Similarity	NPD7131	Phase 3
0.7945	Intermediate Similarity	NPD3054	Approved
0.7945	Intermediate Similarity	NPD3052	Approved
0.7872	Intermediate Similarity	NPD7258	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD2460	Phase 3
0.7867	Intermediate Similarity	NPD2459	Approved
0.7867	Intermediate Similarity	NPD2458	Approved
0.7862	Intermediate Similarity	NPD8031	Discontinued
0.7862	Intermediate Similarity	NPD7265	Discontinued
0.7778	Intermediate Similarity	NPD7213	Phase 3
0.7778	Intermediate Similarity	NPD7212	Phase 2
0.7771	Intermediate Similarity	NPD6072	Discontinued
0.7762	Intermediate Similarity	NPD7018	Phase 2
0.774	Intermediate Similarity	NPD1423	Approved
0.774	Intermediate Similarity	NPD5745	Approved
0.7737	Intermediate Similarity	NPD3596	Phase 2
0.7727	Intermediate Similarity	NPD7447	Phase 1
0.7716	Intermediate Similarity	NPD7484	Phase 3
0.7716	Intermediate Similarity	NPD7485	Phase 3
0.7687	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD3685	Discontinued
0.7676	Intermediate Similarity	NPD6540	Phase 3
0.7676	Intermediate Similarity	NPD6542	Approved
0.7676	Intermediate Similarity	NPD6543	Approved
0.7676	Intermediate Similarity	NPD6539	Approved
0.7673	Intermediate Similarity	NPD7046	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD7608	Discontinued
0.7658	Intermediate Similarity	NPD7438	Suspended
0.7647	Intermediate Similarity	NPD3692	Discontinued
0.7643	Intermediate Similarity	NPD2668	Approved
0.7643	Intermediate Similarity	NPD2667	Approved
0.7639	Intermediate Similarity	NPD7451	Discontinued
0.7632	Intermediate Similarity	NPD6364	Approved
0.7632	Intermediate Similarity	NPD44	Approved
0.7622	Intermediate Similarity	NPD6538	Approved
0.7622	Intermediate Similarity	NPD6541	Approved
0.7616	Intermediate Similarity	NPD5865	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD2874	Phase 2
0.7613	Intermediate Similarity	NPD7020	Approved
0.7613	Intermediate Similarity	NPD4123	Phase 3
0.7613	Intermediate Similarity	NPD7019	Approved
0.7603	Intermediate Similarity	NPD5746	Approved
0.7582	Intermediate Similarity	NPD6331	Phase 2
0.7571	Intermediate Similarity	NPD2595	Approved
0.7571	Intermediate Similarity	NPD2594	Approved
0.7566	Intermediate Similarity	NPD7037	Approved
0.7564	Intermediate Similarity	NPD52	Approved
0.7564	Intermediate Similarity	NPD7526	Approved
0.7564	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD5773	Approved
0.7562	Intermediate Similarity	NPD5772	Approved
0.7536	Intermediate Similarity	NPD2557	Approved
0.75	Intermediate Similarity	NPD7030	Discontinued
0.7484	Intermediate Similarity	NPD4675	Approved
0.7484	Intermediate Similarity	NPD4678	Approved
0.7483	Intermediate Similarity	NPD6380	Phase 1
0.7483	Intermediate Similarity	NPD6179	Discontinued
0.7468	Intermediate Similarity	NPD7466	Approved
0.7468	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD6060	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD4149	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD7153	Discontinued
0.7447	Intermediate Similarity	NPD6382	Discontinued
0.7445	Intermediate Similarity	NPD821	Approved
0.7434	Intermediate Similarity	NPD1725	Approved
0.7434	Intermediate Similarity	NPD3175	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD3374	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD4659	Approved
0.7423	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6523	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD5241	Discontinued
0.7417	Intermediate Similarity	NPD2200	Suspended
0.7415	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD2976	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD4236	Phase 3
0.7403	Intermediate Similarity	NPD4237	Approved
0.7397	Intermediate Similarity	NPD2990	Approved
0.7397	Intermediate Similarity	NPD2987	Approved
0.7391	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6419	Discontinued
0.7389	Intermediate Similarity	NPD3985	Discontinued
0.7389	Intermediate Similarity	NPD3536	Discontinued
0.7383	Intermediate Similarity	NPD4474	Approved
0.7383	Intermediate Similarity	NPD4475	Approved
0.7365	Intermediate Similarity	NPD3165	Approved
0.7365	Intermediate Similarity	NPD3166	Approved
0.7365	Intermediate Similarity	NPD3164	Approved
0.7365	Intermediate Similarity	NPD3167	Approved
0.7342	Intermediate Similarity	NPD6390	Discontinued
0.7329	Intermediate Similarity	NPD1817	Approved
0.7329	Intermediate Similarity	NPD1819	Approved
0.7329	Intermediate Similarity	NPD1818	Approved
0.7329	Intermediate Similarity	NPD4098	Discontinued
0.7329	Intermediate Similarity	NPD1820	Approved
0.732	Intermediate Similarity	NPD2161	Phase 2
0.7315	Intermediate Similarity	NPD7294	Phase 1
0.731	Intermediate Similarity	NPD2429	Approved
0.731	Intermediate Similarity	NPD1669	Approved
0.731	Intermediate Similarity	NPD2428	Approved
0.7301	Intermediate Similarity	NPD6063	Approved
0.729	Intermediate Similarity	NPD4162	Approved
0.729	Intermediate Similarity	NPD5289	Phase 2
0.7278	Intermediate Similarity	NPD7493	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5348	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2554	Approved
0.7273	Intermediate Similarity	NPD2556	Approved
0.7267	Intermediate Similarity	NPD6502	Phase 2
0.7267	Intermediate Similarity	NPD3531	Approved
0.7267	Intermediate Similarity	NPD3532	Approved
0.7267	Intermediate Similarity	NPD3530	Approved
0.7261	Intermediate Similarity	NPD5756	Phase 2
0.7261	Intermediate Similarity	NPD6666	Approved
0.7261	Intermediate Similarity	NPD6815	Approved
0.7261	Intermediate Similarity	NPD6667	Approved
0.7255	Intermediate Similarity	NPD4108	Discontinued
0.7254	Intermediate Similarity	NPD2486	Discontinued
0.7248	Intermediate Similarity	NPD3180	Approved
0.7248	Intermediate Similarity	NPD3179	Approved
0.7244	Intermediate Similarity	NPD5481	Discontinued
0.7239	Intermediate Similarity	NPD7972	Discontinued
0.7239	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD2157	Approved
0.7237	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD4186	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD1712	Approved
0.7229	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6087	Phase 1
0.7211	Intermediate Similarity	NPD4103	Phase 2
0.7211	Intermediate Similarity	NPD4104	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6032	Approved
0.7206	Intermediate Similarity	NPD5373	Approved
0.7206	Intermediate Similarity	NPD5374	Approved
0.7197	Intermediate Similarity	NPD5160	Discontinued
0.7195	Intermediate Similarity	NPD3558	Approved
0.7195	Intermediate Similarity	NPD3556	Approved
0.7195	Intermediate Similarity	NPD3560	Approved
0.7195	Intermediate Similarity	NPD3557	Approved
0.7195	Intermediate Similarity	NPD3559	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD7119	Phase 2
0.7188	Intermediate Similarity	NPD2122	Discontinued
0.7186	Intermediate Similarity	NPD4986	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD6556	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD4227	Discontinued
0.7178	Intermediate Similarity	NPD5722	Discontinued
0.7152	Intermediate Similarity	NPD840	Approved
0.7152	Intermediate Similarity	NPD839	Approved
0.7143	Intermediate Similarity	NPD7425	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1753	Discontinued
0.7135	Intermediate Similarity	NPD42	Phase 2
0.7135	Intermediate Similarity	NPD6042	Phase 2
0.7134	Intermediate Similarity	NPD7066	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD5163	Phase 2
0.7125	Intermediate Similarity	NPD1975	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6090	Discontinued
0.7123	Intermediate Similarity	NPD2231	Phase 2
0.7123	Intermediate Similarity	NPD2235	Phase 2
0.7123	Intermediate Similarity	NPD2232	Approved
0.7123	Intermediate Similarity	NPD2230	Approved
0.7123	Intermediate Similarity	NPD2233	Approved
0.7123	Intermediate Similarity	NPD2562	Approved
0.7123	Intermediate Similarity	NPD2561	Approved
0.7117	Intermediate Similarity	NPD2541	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD2238	Phase 2
0.7105	Intermediate Similarity	NPD3597	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD3294	Phase 2
0.7103	Intermediate Similarity	NPD3421	Phase 3
0.7099	Intermediate Similarity	NPD5811	Approved
0.7097	Intermediate Similarity	NPD7450	Phase 2
0.7095	Intermediate Similarity	NPD1794	Approved
0.7095	Intermediate Similarity	NPD1770	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD5718	Phase 2
0.7086	Intermediate Similarity	NPD1048	Approved
0.7083	Intermediate Similarity	NPD3049	Approved
0.7083	Intermediate Similarity	NPD3443	Approved
0.7083	Intermediate Similarity	NPD3445	Approved
0.7083	Intermediate Similarity	NPD3444	Approved
0.7078	Intermediate Similarity	NPD3555	Approved
0.7078	Intermediate Similarity	NPD5689	Approved
0.7078	Intermediate Similarity	NPD3552	Approved
0.7078	Intermediate Similarity	NPD5688	Approved
0.7078	Intermediate Similarity	NPD3553	Approved
0.7078	Intermediate Similarity	NPD3554	Approved
0.7075	Intermediate Similarity	NPD4129	Approved
0.7073	Intermediate Similarity	NPD8019	Approved
0.7073	Intermediate Similarity	NPD4018	Clinical (unspecified phase)

Structure

NPC247298 OpenBabel07101719152D 42 45 0 0 1 0 0 0 0 0999 V2000 1.9092 -5.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -6.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 -3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 -4.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -4.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -4.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8170 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8170 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 -5.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -5.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 -2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0600 -4.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1897 -1.4918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1438 -1.7096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4246 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 -3.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 2.4704 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 -0.3405 -3.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -4.2832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 2.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -2.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -1.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -1.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 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 10 14 2 0 0 0 0 11 25 2 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 27 42 1 0 0 0 0 28 22 1 6 0 0 0 28 32 1 0 0 0 0 28 36 1 0 0 0 0 29 21 1 1 0 0 0 29 33 1 0 0 0 0 29 38 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 30 37 1 1 0 0 0 31 26 1 6 0 0 0 31 42 1 0 0 0 0 32 35 2 3 0 0 0 32 39 1 0 0 0 0 33 37 2 3 0 0 0 33 40 1 0 0 0 0 34 36 2 3 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73350626
ChEMBL	CHEMBL2407351
ZINC

Physicochemical Properties

Molecular Weight:	568.30
ALogP:	-0.4202
MLogP:	4.32
XLogP:	8.955
# Rotatable Bonds:	15
Polar Surface Area:	110.24
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	42

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