NPASS Natural Product

Natural Product: NPC77003

Natural Product ID:	NPC77003
Common Name:	n.a.
IUPAC Name:
Synonyms:	3-Acetylcladiellisin
Molecular Formula:	C22H34O4
Standard InCHIKey:	XZXOBPNNCVTHCJ-CZIVXSDSSA-N
Standard InCHI:	InChI=1S/C22H34O4/c1-12(2)16-8-7-13(3)19-18-11-14(4)17(24)9-10-22(6,26-15(5)23)21(25-18)20(16)19/h12,16-21,24H,3-4,7-11H2,1-2,5-6H3/t16-,17+,18-,19-,20-,21-,22-/m1/s1
Canonical SMILES:	CC(=O)O[C@]1(C)CC[C@H](O)C(=C)C[C@H]2O[C@@H]1[C@@H]1[C@H](CCC(=C)[C@H]21)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
NPO22114	Cladiella pachyclados	Species	Alcyoniidae	Eukaryota		Red Sea		PMID[20420415]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	44000	nM	26731300
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	22727255.8	nM	17249727

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 NPC77003 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	92
0.1-0.2	830
0.2-0.3	3261
0.3-0.4	9334
0.4-0.5	7558
0.5-0.6	5247
0.6-0.7	4212
0.7-0.8	323
0.8-0.85	4
0.85-0.9	9
0.9-0.95	18
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.974	High Similarity	NPC5958
0.9494	High Similarity	NPC196911
0.9494	High Similarity	NPC471379
0.9481	High Similarity	NPC118116
0.9375	High Similarity	NPC322922
0.9375	High Similarity	NPC321812
0.9375	High Similarity	NPC475684
0.9359	High Similarity	NPC103171
0.9259	High Similarity	NPC44538
0.9241	High Similarity	NPC239308
0.9146	High Similarity	NPC470260
0.9146	High Similarity	NPC75443
0.9146	High Similarity	NPC476724
0.9146	High Similarity	NPC476723
0.9146	High Similarity	NPC92370
0.9091	High Similarity	NPC264610
0.9079	High Similarity	NPC329626
0.9036	High Similarity	NPC161560
0.9036	High Similarity	NPC291875
0.8929	High Similarity	NPC312471
0.8929	High Similarity	NPC471378
0.8831	High Similarity	NPC293223
0.8824	High Similarity	NPC91251
0.8701	High Similarity	NPC36479
0.8605	High Similarity	NPC208839
0.8605	High Similarity	NPC122057
0.8554	High Similarity	NPC476725
0.8537	High Similarity	NPC127917
0.8471	Intermediate Similarity	NPC309656
0.8391	Intermediate Similarity	NPC312805
0.8182	Intermediate Similarity	NPC8729
0.8111	Intermediate Similarity	NPC476720
0.7952	Intermediate Similarity	NPC76054
0.7935	Intermediate Similarity	NPC111348
0.7901	Intermediate Similarity	NPC136424
0.7816	Intermediate Similarity	NPC214315
0.7791	Intermediate Similarity	NPC3464
0.7791	Intermediate Similarity	NPC102048
0.7791	Intermediate Similarity	NPC151176
0.7791	Intermediate Similarity	NPC475963
0.7778	Intermediate Similarity	NPC12696
0.7778	Intermediate Similarity	NPC471747
0.7766	Intermediate Similarity	NPC272223
0.7742	Intermediate Similarity	NPC473244
0.7732	Intermediate Similarity	NPC470263
0.7711	Intermediate Similarity	NPC43463
0.7711	Intermediate Similarity	NPC3852
0.7711	Intermediate Similarity	NPC191345
0.7711	Intermediate Similarity	NPC252483
0.7701	Intermediate Similarity	NPC164424
0.7609	Intermediate Similarity	NPC472416
0.7609	Intermediate Similarity	NPC472360
0.759	Intermediate Similarity	NPC40049
0.759	Intermediate Similarity	NPC476719
0.7586	Intermediate Similarity	NPC474780
0.7582	Intermediate Similarity	NPC165180
0.7556	Intermediate Similarity	NPC246028
0.7527	Intermediate Similarity	NPC292178
0.7527	Intermediate Similarity	NPC86893
0.7527	Intermediate Similarity	NPC241047
0.75	Intermediate Similarity	NPC474835
0.75	Intermediate Similarity	NPC147272
0.75	Intermediate Similarity	NPC26046
0.7473	Intermediate Similarity	NPC48732
0.7473	Intermediate Similarity	NPC194485
0.7473	Intermediate Similarity	NPC53890
0.7473	Intermediate Similarity	NPC206614
0.7473	Intermediate Similarity	NPC220216
0.7473	Intermediate Similarity	NPC123252
0.7473	Intermediate Similarity	NPC474323
0.7473	Intermediate Similarity	NPC219937
0.7473	Intermediate Similarity	NPC209816
0.7473	Intermediate Similarity	NPC153853
0.7471	Intermediate Similarity	NPC23748
0.7471	Intermediate Similarity	NPC49208
0.7447	Intermediate Similarity	NPC211810
0.7447	Intermediate Similarity	NPC306797
0.7447	Intermediate Similarity	NPC111834
0.7447	Intermediate Similarity	NPC169270
0.7447	Intermediate Similarity	NPC292718
0.7447	Intermediate Similarity	NPC284194
0.7447	Intermediate Similarity	NPC221801
0.7447	Intermediate Similarity	NPC471765
0.7444	Intermediate Similarity	NPC160304
0.7444	Intermediate Similarity	NPC48824
0.7444	Intermediate Similarity	NPC254572
0.7444	Intermediate Similarity	NPC291665
0.7444	Intermediate Similarity	NPC250687
0.7444	Intermediate Similarity	NPC58219
0.7444	Intermediate Similarity	NPC177629
0.7444	Intermediate Similarity	NPC263079
0.7444	Intermediate Similarity	NPC229407
0.7442	Intermediate Similarity	NPC211049
0.7419	Intermediate Similarity	NPC39453
0.7419	Intermediate Similarity	NPC469491
0.7419	Intermediate Similarity	NPC476722
0.7416	Intermediate Similarity	NPC474949
0.7416	Intermediate Similarity	NPC475019
0.7416	Intermediate Similarity	NPC311163
0.7412	Intermediate Similarity	NPC476438
0.7412	Intermediate Similarity	NPC192999
0.7412	Intermediate Similarity	NPC86971
0.7396	Intermediate Similarity	NPC38855
0.7391	Intermediate Similarity	NPC219516
0.7391	Intermediate Similarity	NPC473675
0.7391	Intermediate Similarity	NPC235051
0.7391	Intermediate Similarity	NPC249034
0.7391	Intermediate Similarity	NPC124374
0.7386	Intermediate Similarity	NPC222634
0.7386	Intermediate Similarity	NPC299963
0.7381	Intermediate Similarity	NPC84360
0.7381	Intermediate Similarity	NPC476703
0.7368	Intermediate Similarity	NPC254121
0.7368	Intermediate Similarity	NPC120446
0.7368	Intermediate Similarity	NPC98112
0.7363	Intermediate Similarity	NPC194642
0.7363	Intermediate Similarity	NPC92974
0.7363	Intermediate Similarity	NPC269267
0.7363	Intermediate Similarity	NPC133450
0.7363	Intermediate Similarity	NPC261320
0.7356	Intermediate Similarity	NPC472504
0.734	Intermediate Similarity	NPC230347
0.734	Intermediate Similarity	NPC286612
0.734	Intermediate Similarity	NPC275310
0.7333	Intermediate Similarity	NPC186148
0.7326	Intermediate Similarity	NPC186594
0.732	Intermediate Similarity	NPC144486
0.7317	Intermediate Similarity	NPC476718
0.7317	Intermediate Similarity	NPC477085
0.7312	Intermediate Similarity	NPC475788
0.7312	Intermediate Similarity	NPC99653
0.7312	Intermediate Similarity	NPC53555
0.7308	Intermediate Similarity	NPC250836
0.7303	Intermediate Similarity	NPC329749
0.7303	Intermediate Similarity	NPC149725
0.7303	Intermediate Similarity	NPC47958
0.7303	Intermediate Similarity	NPC304509
0.7303	Intermediate Similarity	NPC471494
0.7292	Intermediate Similarity	NPC469725
0.7283	Intermediate Similarity	NPC177668
0.7283	Intermediate Similarity	NPC474761
0.7283	Intermediate Similarity	NPC476004
0.7283	Intermediate Similarity	NPC471371
0.7283	Intermediate Similarity	NPC471370
0.7283	Intermediate Similarity	NPC10274
0.7273	Intermediate Similarity	NPC128246
0.7273	Intermediate Similarity	NPC231601
0.7273	Intermediate Similarity	NPC473543
0.7263	Intermediate Similarity	NPC475304
0.7263	Intermediate Similarity	NPC284518
0.7263	Intermediate Similarity	NPC256227
0.7253	Intermediate Similarity	NPC255176
0.7245	Intermediate Similarity	NPC470972
0.7245	Intermediate Similarity	NPC31085
0.7241	Intermediate Similarity	NPC116320
0.7241	Intermediate Similarity	NPC126248
0.7241	Intermediate Similarity	NPC119922
0.7234	Intermediate Similarity	NPC178949
0.7234	Intermediate Similarity	NPC474922
0.7234	Intermediate Similarity	NPC3359
0.7234	Intermediate Similarity	NPC476716
0.7234	Intermediate Similarity	NPC105490
0.7234	Intermediate Similarity	NPC96736
0.7228	Intermediate Similarity	NPC38948
0.7222	Intermediate Similarity	NPC162071
0.7222	Intermediate Similarity	NPC474762
0.7222	Intermediate Similarity	NPC476015
0.7222	Intermediate Similarity	NPC476217
0.7216	Intermediate Similarity	NPC188968
0.7216	Intermediate Similarity	NPC475877
0.7209	Intermediate Similarity	NPC72755
0.7209	Intermediate Similarity	NPC476367
0.7209	Intermediate Similarity	NPC476701
0.7204	Intermediate Similarity	NPC472468
0.7204	Intermediate Similarity	NPC41838
0.7204	Intermediate Similarity	NPC234335
0.7204	Intermediate Similarity	NPC184463
0.7204	Intermediate Similarity	NPC30515
0.7204	Intermediate Similarity	NPC130840
0.72	Intermediate Similarity	NPC127609
0.72	Intermediate Similarity	NPC470055
0.72	Intermediate Similarity	NPC470056
0.7195	Intermediate Similarity	NPC477087
0.7195	Intermediate Similarity	NPC477086
0.7191	Intermediate Similarity	NPC97505
0.7188	Intermediate Similarity	NPC96597
0.7188	Intermediate Similarity	NPC125551
0.7188	Intermediate Similarity	NPC155319
0.7188	Intermediate Similarity	NPC473963
0.7188	Intermediate Similarity	NPC91197
0.7188	Intermediate Similarity	NPC309503
0.7188	Intermediate Similarity	NPC475033
0.7188	Intermediate Similarity	NPC475032
0.7188	Intermediate Similarity	NPC472998
0.7188	Intermediate Similarity	NPC274793
0.7188	Intermediate Similarity	NPC239547
0.7176	Intermediate Similarity	NPC469867
0.7176	Intermediate Similarity	NPC283619
0.7174	Intermediate Similarity	NPC307411
0.7174	Intermediate Similarity	NPC253618

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC77003 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	110
0.1-0.2	1557
0.2-0.3	3931
0.3-0.4	2471
0.4-0.5	657
0.5-0.6	335
0.6-0.7	98
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7143	Intermediate Similarity	NPD5344	Discontinued
0.7	Intermediate Similarity	NPD7338	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7524	Approved
0.6889	Remote Similarity	NPD6695	Phase 3
0.6869	Remote Similarity	NPD6648	Approved
0.6774	Remote Similarity	NPD4250	Approved
0.6774	Remote Similarity	NPD4251	Approved
0.6768	Remote Similarity	NPD4225	Approved
0.6737	Remote Similarity	NPD46	Approved
0.6737	Remote Similarity	NPD6698	Approved
0.6737	Remote Similarity	NPD7838	Discovery
0.67	Remote Similarity	NPD7640	Approved
0.67	Remote Similarity	NPD7639	Approved
0.6667	Remote Similarity	NPD4249	Approved
0.6667	Remote Similarity	NPD7983	Approved
0.6667	Remote Similarity	NPD7637	Suspended
0.66	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.66	Remote Similarity	NPD7638	Approved
0.6598	Remote Similarity	NPD5778	Approved
0.6598	Remote Similarity	NPD5779	Approved
0.6596	Remote Similarity	NPD7750	Discontinued
0.6571	Remote Similarity	NPD6686	Approved
0.6556	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD4820	Approved
0.6556	Remote Similarity	NPD6931	Approved
0.6556	Remote Similarity	NPD6930	Phase 2
0.6556	Remote Similarity	NPD4821	Approved
0.6556	Remote Similarity	NPD4819	Approved
0.6556	Remote Similarity	NPD4822	Approved
0.6444	Remote Similarity	NPD6929	Approved
0.6429	Remote Similarity	NPD6399	Phase 3
0.6422	Remote Similarity	NPD8133	Approved
0.6389	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD1145	Discontinued
0.6344	Remote Similarity	NPD5362	Discontinued
0.6344	Remote Similarity	NPD7154	Phase 3
0.6333	Remote Similarity	NPD4271	Approved
0.6333	Remote Similarity	NPD4268	Approved
0.6327	Remote Similarity	NPD7087	Discontinued
0.6327	Remote Similarity	NPD8034	Phase 2
0.6327	Remote Similarity	NPD8035	Phase 2
0.6321	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6371	Approved
0.6292	Remote Similarity	NPD6933	Approved
0.6262	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.625	Remote Similarity	NPD7632	Discontinued
0.625	Remote Similarity	NPD6924	Approved
0.625	Remote Similarity	NPD6926	Approved
0.6238	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.6224	Remote Similarity	NPD3168	Discontinued
0.6222	Remote Similarity	NPD6925	Approved
0.6222	Remote Similarity	NPD5776	Phase 2
0.6211	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD6893	Approved
0.6211	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6204	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD7514	Phase 3
0.6196	Remote Similarity	NPD7332	Phase 2
0.6196	Remote Similarity	NPD7525	Registered
0.6195	Remote Similarity	NPD7328	Approved
0.6195	Remote Similarity	NPD7327	Approved
0.6182	Remote Similarity	NPD6053	Discontinued
0.6174	Remote Similarity	NPD8033	Approved
0.617	Remote Similarity	NPD5332	Approved
0.617	Remote Similarity	NPD5331	Approved
0.6168	Remote Similarity	NPD6412	Phase 2
0.6154	Remote Similarity	NPD7145	Approved
0.614	Remote Similarity	NPD7516	Approved
0.6129	Remote Similarity	NPD6898	Phase 1
0.6129	Remote Similarity	NPD5369	Approved
0.6129	Remote Similarity	NPD4790	Discontinued
0.6122	Remote Similarity	NPD6051	Approved
0.6122	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD6101	Approved
0.6105	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6092	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD8294	Approved
0.6087	Remote Similarity	NPD8377	Approved
0.6082	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6064	Remote Similarity	NPD6435	Approved
0.6064	Remote Similarity	NPD4270	Approved
0.6064	Remote Similarity	NPD4269	Approved
0.6044	Remote Similarity	NPD6932	Approved
0.6042	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.604	Remote Similarity	NPD5282	Discontinued
0.6034	Remote Similarity	NPD7503	Approved
0.6034	Remote Similarity	NPD8335	Approved
0.6034	Remote Similarity	NPD8378	Approved
0.6034	Remote Similarity	NPD8379	Approved
0.6034	Remote Similarity	NPD8296	Approved
0.6034	Remote Similarity	NPD8380	Approved
0.6022	Remote Similarity	NPD7509	Discontinued
0.6019	Remote Similarity	NPD6083	Phase 2
0.6019	Remote Similarity	NPD6084	Phase 2
0.6	Remote Similarity	NPD3669	Approved
0.6	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6942	Approved
0.6	Remote Similarity	NPD7339	Approved
0.6	Remote Similarity	NPD6411	Approved
0.5982	Remote Similarity	NPD4632	Approved
0.5979	Remote Similarity	NPD5786	Approved
0.5978	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.5978	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD7115	Discovery
0.596	Remote Similarity	NPD1695	Approved
0.5957	Remote Similarity	NPD6902	Approved
0.5943	Remote Similarity	NPD3653	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD4786	Approved
0.5934	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD5739	Approved
0.5926	Remote Similarity	NPD6675	Approved
0.5926	Remote Similarity	NPD6008	Approved
0.5926	Remote Similarity	NPD7128	Approved
0.5926	Remote Similarity	NPD6402	Approved
0.5922	Remote Similarity	NPD7839	Suspended
0.5914	Remote Similarity	NPD6683	Phase 2
0.5909	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5904	Remote Similarity	NPD368	Approved
0.5897	Remote Similarity	NPD8515	Approved
0.5897	Remote Similarity	NPD8513	Phase 3
0.5897	Remote Similarity	NPD8516	Approved
0.5897	Remote Similarity	NPD8517	Approved
0.5895	Remote Similarity	NPD3667	Approved
0.5895	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD8297	Approved
0.5889	Remote Similarity	NPD1810	Approved
0.5889	Remote Similarity	NPD1811	Approved
0.5882	Remote Similarity	NPD7748	Approved
0.5882	Remote Similarity	NPD7492	Approved
0.5876	Remote Similarity	NPD5363	Approved
0.5865	Remote Similarity	NPD7902	Approved
0.5851	Remote Similarity	NPD4252	Approved
0.5851	Remote Similarity	NPD5368	Approved
0.5842	Remote Similarity	NPD7515	Phase 2
0.5833	Remote Similarity	NPD6616	Approved
0.5833	Remote Similarity	NPD4788	Approved
0.5833	Remote Similarity	NPD7507	Approved
0.5833	Remote Similarity	NPD6110	Phase 1
0.5826	Remote Similarity	NPD6009	Approved
0.5825	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.5825	Remote Similarity	NPD5695	Phase 3
0.5824	Remote Similarity	NPD8264	Approved
0.5818	Remote Similarity	NPD6881	Approved
0.5818	Remote Similarity	NPD7320	Approved
0.5818	Remote Similarity	NPD6899	Approved
0.5816	Remote Similarity	NPD6684	Approved
0.5816	Remote Similarity	NPD7334	Approved
0.5816	Remote Similarity	NPD7146	Approved
0.5816	Remote Similarity	NPD5330	Approved
0.5816	Remote Similarity	NPD7521	Approved
0.5816	Remote Similarity	NPD6409	Approved
0.5812	Remote Similarity	NPD6059	Approved
0.5812	Remote Similarity	NPD6054	Approved
0.5812	Remote Similarity	NPD6319	Approved
0.5806	Remote Similarity	NPD6697	Approved
0.5806	Remote Similarity	NPD6114	Approved
0.5806	Remote Similarity	NPD6115	Approved
0.5806	Remote Similarity	NPD6118	Approved
0.5798	Remote Similarity	NPD7604	Phase 2
0.5795	Remote Similarity	NPD6922	Approved
0.5795	Remote Similarity	NPD6923	Approved
0.5785	Remote Similarity	NPD7078	Approved
0.5785	Remote Similarity	NPD8293	Discontinued
0.578	Remote Similarity	NPD5357	Phase 1
0.5766	Remote Similarity	NPD6373	Approved
0.5766	Remote Similarity	NPD6372	Approved
0.5765	Remote Similarity	NPD371	Approved
0.5763	Remote Similarity	NPD5983	Phase 2
0.5745	Remote Similarity	NPD7645	Phase 2
0.5743	Remote Similarity	NPD5785	Approved
0.5738	Remote Similarity	NPD7736	Approved
0.573	Remote Similarity	NPD7144	Approved
0.573	Remote Similarity	NPD7143	Approved
0.5727	Remote Similarity	NPD5697	Approved
0.5727	Remote Similarity	NPD5701	Approved
0.5727	Remote Similarity	NPD6685	Approved
0.5727	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7290	Approved
0.5714	Remote Similarity	NPD6370	Approved
0.5714	Remote Similarity	NPD6883	Approved
0.5714	Remote Similarity	NPD7102	Approved
0.5702	Remote Similarity	NPD6336	Discontinued
0.57	Remote Similarity	NPD5737	Approved
0.57	Remote Similarity	NPD6672	Approved
0.57	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.57	Remote Similarity	NPD6903	Approved
0.5699	Remote Similarity	NPD6116	Phase 1
0.5698	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.5691	Remote Similarity	NPD7319	Approved
0.569	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5684	Remote Similarity	NPD6928	Phase 2
0.5676	Remote Similarity	NPD6011	Approved
0.5667	Remote Similarity	NPD7152	Approved
0.5667	Remote Similarity	NPD7150	Approved
0.5667	Remote Similarity	NPD7151	Approved
0.5664	Remote Similarity	NPD6650	Approved
0.5664	Remote Similarity	NPD6617	Approved
0.5664	Remote Similarity	NPD6401	Clinical (unspecified phase)

Structure

NPC77003 OpenBabel07101719252D 26 28 0 0 1 0 0 0 0 0999 V2000 1.5388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 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 2.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.6180 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 0.5000 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 15 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 15 23 2 0 0 0 0 15 26 1 0 0 0 0 16 12 1 6 0 0 0 16 20 1 0 0 0 0 17 24 1 6 0 0 0 18 11 1 6 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 13 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21773067
ChEMBL	CHEMBL1096461
ZINC

Physicochemical Properties

Molecular Weight:	362.25
ALogP:	0.606
MLogP:	3.44
XLogP:	3.845
# Rotatable Bonds:	8
Polar Surface Area:	55.76
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	26

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