NPASS Natural Product

Natural Product: NPC469541

Natural Product ID:	NPC469541
Common Name:	Melodinine F
IUPAC Name:
Synonyms:	Melodinine F
Molecular Formula:	C20H26N2O2
Standard InCHIKey:	KFAHAKAGWDLBIH-VIXCBWPKSA-N
Standard InCHI:	InChI=1S/C20H26N2O2/c1-3-20-10-6-11-22(23)12-9-15-14-7-4-5-8-16(14)21(17(13-20)24-2)18(15)19(20)22/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t17-,19-,20+,22?/m1/s1
Canonical SMILES:	CO[C@@H]1C[C@]2(CC)CCCN3(=O)[C@@H]2c2n1c1ccccc1c2CC3
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
NPO33278	melodinus henryi	Species	Apocynaceae	Eukaryota				PMID[20041704]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	>	40000	nM	11473430
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	18942825
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	18687007
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	DrugMatrix in vitro pharmacology data

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC469541 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	288
0.1-0.2	1684
0.2-0.3	13314
0.3-0.4	10776
0.4-0.5	2186
0.5-0.6	1618
0.6-0.7	896
0.7-0.8	118
0.8-0.85	6
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8854	High Similarity	NPC81229
0.8854	High Similarity	NPC255229
0.875	High Similarity	NPC469525
0.8352	Intermediate Similarity	NPC469736
0.8225	Intermediate Similarity	NPC133261
0.8166	Intermediate Similarity	NPC326575
0.8141	Intermediate Similarity	NPC20144
0.8107	Intermediate Similarity	NPC24594
0.8107	Intermediate Similarity	NPC472122
0.7965	Intermediate Similarity	NPC472105
0.7965	Intermediate Similarity	NPC187827
0.7931	Intermediate Similarity	NPC258480
0.7874	Intermediate Similarity	NPC472110
0.7874	Intermediate Similarity	NPC472109
0.7874	Intermediate Similarity	NPC472104
0.7841	Intermediate Similarity	NPC66210
0.7829	Intermediate Similarity	NPC472119
0.7811	Intermediate Similarity	NPC317430
0.7784	Intermediate Similarity	NPC472107
0.7784	Intermediate Similarity	NPC79062
0.7778	Intermediate Similarity	NPC472123
0.7771	Intermediate Similarity	NPC143533
0.7759	Intermediate Similarity	NPC15840
0.7722	Intermediate Similarity	NPC104483
0.767	Intermediate Similarity	NPC472108
0.767	Intermediate Similarity	NPC139291
0.7644	Intermediate Similarity	NPC234987
0.7605	Intermediate Similarity	NPC129721
0.7569	Intermediate Similarity	NPC472097
0.7545	Intermediate Similarity	NPC285469
0.7541	Intermediate Similarity	NPC57994
0.7541	Intermediate Similarity	NPC289299
0.7514	Intermediate Similarity	NPC158129
0.7514	Intermediate Similarity	NPC472112
0.75	Intermediate Similarity	NPC472323
0.7486	Intermediate Similarity	NPC121903
0.7486	Intermediate Similarity	NPC134586
0.7471	Intermediate Similarity	NPC194881
0.7444	Intermediate Similarity	NPC478077
0.7443	Intermediate Similarity	NPC211997
0.7432	Intermediate Similarity	NPC472113
0.743	Intermediate Similarity	NPC472294
0.7418	Intermediate Similarity	NPC469470
0.7418	Intermediate Similarity	NPC469501
0.7416	Intermediate Similarity	NPC113626
0.7405	Intermediate Similarity	NPC245916
0.7381	Intermediate Similarity	NPC207726
0.7368	Intermediate Similarity	NPC475847
0.7368	Intermediate Similarity	NPC185742
0.7368	Intermediate Similarity	NPC16667
0.7366	Intermediate Similarity	NPC232130
0.7363	Intermediate Similarity	NPC63199
0.7363	Intermediate Similarity	NPC111602
0.7363	Intermediate Similarity	NPC102338
0.7363	Intermediate Similarity	NPC175474
0.7363	Intermediate Similarity	NPC196251
0.7351	Intermediate Similarity	NPC474121
0.7326	Intermediate Similarity	NPC52557
0.7312	Intermediate Similarity	NPC472116
0.7305	Intermediate Similarity	NPC40070
0.7284	Intermediate Similarity	NPC88097
0.7283	Intermediate Similarity	NPC470508
0.7251	Intermediate Similarity	NPC67056
0.7251	Intermediate Similarity	NPC469461
0.7232	Intermediate Similarity	NPC329688
0.7232	Intermediate Similarity	NPC189812
0.7191	Intermediate Similarity	NPC150048
0.7191	Intermediate Similarity	NPC203754
0.7182	Intermediate Similarity	NPC19679
0.7182	Intermediate Similarity	NPC159125
0.7166	Intermediate Similarity	NPC19692
0.7166	Intermediate Similarity	NPC220151
0.7159	Intermediate Similarity	NPC280548
0.7159	Intermediate Similarity	NPC32534
0.7158	Intermediate Similarity	NPC312870
0.7158	Intermediate Similarity	NPC199851
0.7158	Intermediate Similarity	NPC254240
0.7158	Intermediate Similarity	NPC294909
0.7158	Intermediate Similarity	NPC128265
0.7151	Intermediate Similarity	NPC475990
0.715	Intermediate Similarity	NPC472111
0.7143	Intermediate Similarity	NPC49954
0.7143	Intermediate Similarity	NPC474561
0.7135	Intermediate Similarity	NPC314333
0.7135	Intermediate Similarity	NPC51054
0.7135	Intermediate Similarity	NPC472586
0.7126	Intermediate Similarity	NPC478182
0.7111	Intermediate Similarity	NPC472443
0.7111	Intermediate Similarity	NPC248462
0.711	Intermediate Similarity	NPC477158
0.7102	Intermediate Similarity	NPC63751
0.7088	Intermediate Similarity	NPC472444
0.7076	Intermediate Similarity	NPC476219
0.7076	Intermediate Similarity	NPC470507
0.7072	Intermediate Similarity	NPC469896
0.7069	Intermediate Similarity	NPC282231
0.7068	Intermediate Similarity	NPC195461
0.7068	Intermediate Similarity	NPC49196
0.7068	Intermediate Similarity	NPC249040
0.7068	Intermediate Similarity	NPC79129
0.7068	Intermediate Similarity	NPC81654
0.7068	Intermediate Similarity	NPC249150
0.7068	Intermediate Similarity	NPC313985
0.7062	Intermediate Similarity	NPC475288
0.7062	Intermediate Similarity	NPC238457
0.7056	Intermediate Similarity	NPC14325
0.7056	Intermediate Similarity	NPC28848
0.7055	Intermediate Similarity	NPC314102
0.7055	Intermediate Similarity	NPC251722
0.7045	Intermediate Similarity	NPC54988
0.7041	Intermediate Similarity	NPC37548
0.7037	Intermediate Similarity	NPC198988
0.7035	Intermediate Similarity	NPC250835
0.703	Intermediate Similarity	NPC2949
0.7029	Intermediate Similarity	NPC194640
0.7029	Intermediate Similarity	NPC21174
0.7029	Intermediate Similarity	NPC271797
0.7024	Intermediate Similarity	NPC478186
0.7021	Intermediate Similarity	NPC473178
0.7018	Intermediate Similarity	NPC281094
0.7011	Intermediate Similarity	NPC279918
0.7011	Intermediate Similarity	NPC62510
0.7005	Intermediate Similarity	NPC473763
0.7005	Intermediate Similarity	NPC126066
0.7005	Intermediate Similarity	NPC475422
0.7005	Intermediate Similarity	NPC117244
0.7	Intermediate Similarity	NPC56618
0.6994	Remote Similarity	NPC325252
0.699	Remote Similarity	NPC87755
0.6989	Remote Similarity	NPC195507
0.6989	Remote Similarity	NPC2165
0.6988	Remote Similarity	NPC277157
0.6983	Remote Similarity	NPC34508
0.6982	Remote Similarity	NPC21605
0.6982	Remote Similarity	NPC470111
0.6974	Remote Similarity	NPC474145
0.6974	Remote Similarity	NPC475841
0.6964	Remote Similarity	NPC470440
0.6963	Remote Similarity	NPC50503
0.6954	Remote Similarity	NPC221786
0.6954	Remote Similarity	NPC293487
0.6954	Remote Similarity	NPC474880
0.6954	Remote Similarity	NPC6436
0.6954	Remote Similarity	NPC469589
0.6952	Remote Similarity	NPC329858
0.6941	Remote Similarity	NPC187951
0.6935	Remote Similarity	NPC264176
0.6932	Remote Similarity	NPC78375
0.6932	Remote Similarity	NPC476446
0.6932	Remote Similarity	NPC469813
0.6932	Remote Similarity	NPC311276
0.6928	Remote Similarity	NPC81561
0.6928	Remote Similarity	NPC238499
0.6919	Remote Similarity	NPC472209
0.6919	Remote Similarity	NPC15102
0.6914	Remote Similarity	NPC229173
0.6908	Remote Similarity	NPC469720
0.6905	Remote Similarity	NPC242556
0.6905	Remote Similarity	NPC116519
0.6901	Remote Similarity	NPC33421
0.69	Remote Similarity	NPC475602
0.6898	Remote Similarity	NPC32771
0.6897	Remote Similarity	NPC469762
0.6889	Remote Similarity	NPC161861
0.6886	Remote Similarity	NPC63157
0.6886	Remote Similarity	NPC473868
0.6879	Remote Similarity	NPC38736
0.6875	Remote Similarity	NPC470499
0.6875	Remote Similarity	NPC265576
0.6872	Remote Similarity	NPC65080
0.6868	Remote Similarity	NPC293472
0.6868	Remote Similarity	NPC64436
0.6868	Remote Similarity	NPC59269
0.6865	Remote Similarity	NPC165495
0.6864	Remote Similarity	NPC472100
0.6863	Remote Similarity	NPC148140
0.6862	Remote Similarity	NPC95783
0.6857	Remote Similarity	NPC84508
0.6857	Remote Similarity	NPC230869
0.6854	Remote Similarity	NPC160105
0.6854	Remote Similarity	NPC478183
0.6853	Remote Similarity	NPC166492
0.6853	Remote Similarity	NPC473362
0.6852	Remote Similarity	NPC324611
0.685	Remote Similarity	NPC472098
0.6848	Remote Similarity	NPC150259
0.6839	Remote Similarity	NPC469785
0.6836	Remote Similarity	NPC478184
0.6833	Remote Similarity	NPC126492
0.6832	Remote Similarity	NPC472027
0.6831	Remote Similarity	NPC12649
0.6831	Remote Similarity	NPC219336
0.6831	Remote Similarity	NPC270009
0.6826	Remote Similarity	NPC59084
0.6821	Remote Similarity	NPC259644
0.6821	Remote Similarity	NPC469765
0.6821	Remote Similarity	NPC25008
0.6821	Remote Similarity	NPC162730
0.6821	Remote Similarity	NPC73952
0.6821	Remote Similarity	NPC469760

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469541 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	204
0.1-0.2	535
0.2-0.3	1167
0.3-0.4	1553
0.4-0.5	2769
0.5-0.6	2164
0.6-0.7	735
0.7-0.8	34
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
0.7688	Intermediate Similarity	NPD5104	Approved
0.7584	Intermediate Similarity	NPD6227	Discontinued
0.7584	Intermediate Similarity	NPD5075	Discontinued
0.7541	Intermediate Similarity	NPD4602	Approved
0.7405	Intermediate Similarity	NPD3385	Approved
0.7384	Intermediate Similarity	NPD2915	Discontinued
0.7362	Intermediate Similarity	NPD4637	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD2882	Phase 1
0.7262	Intermediate Similarity	NPD6476	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD6158	Phase 2
0.7256	Intermediate Similarity	NPD4047	Discontinued
0.7216	Intermediate Similarity	NPD5934	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD4703	Approved
0.7186	Intermediate Similarity	NPD4702	Approved
0.7184	Intermediate Similarity	NPD4550	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6285	Phase 2
0.7158	Intermediate Similarity	NPD4500	Approved
0.7158	Intermediate Similarity	NPD4501	Approved
0.7152	Intermediate Similarity	NPD3654	Approved
0.7135	Intermediate Similarity	NPD4499	Approved
0.7127	Intermediate Similarity	NPD4203	Approved
0.7127	Intermediate Similarity	NPD4204	Approved
0.7126	Intermediate Similarity	NPD1683	Approved
0.7102	Intermediate Similarity	NPD4638	Approved
0.7102	Intermediate Similarity	NPD5862	Discovery
0.7102	Intermediate Similarity	NPD4640	Approved
0.7102	Intermediate Similarity	NPD4639	Approved
0.7086	Intermediate Similarity	NPD5744	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD4547	Phase 3
0.7068	Intermediate Similarity	NPD4600	Approved
0.7068	Intermediate Similarity	NPD4601	Approved
0.7041	Intermediate Similarity	NPD4520	Approved
0.7024	Intermediate Similarity	NPD7469	Discontinued
0.6994	Remote Similarity	NPD4326	Phase 2
0.699	Remote Similarity	NPD7666	Phase 3
0.699	Remote Similarity	NPD7665	Phase 2
0.6989	Remote Similarity	NPD6965	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD2144	Approved
0.6954	Remote Similarity	NPD5255	Approved
0.6952	Remote Similarity	NPD6281	Approved
0.6951	Remote Similarity	NPD6554	Approved
0.6951	Remote Similarity	NPD45	Approved
0.6946	Remote Similarity	NPD3717	Discontinued
0.6944	Remote Similarity	NPD6492	Phase 2
0.6927	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD2012	Clinical (unspecified phase)
0.691	Remote Similarity	NPD7287	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD2382	Approved
0.6906	Remote Similarity	NPD2381	Approved
0.6906	Remote Similarity	NPD2380	Approved
0.6882	Remote Similarity	NPD1661	Suspended
0.6875	Remote Similarity	NPD4397	Phase 1
0.6871	Remote Similarity	NPD3942	Approved
0.6871	Remote Similarity	NPD3944	Approved
0.6868	Remote Similarity	NPD8123	Approved
0.6868	Remote Similarity	NPD8122	Approved
0.6865	Remote Similarity	NPD7482	Phase 2
0.6865	Remote Similarity	NPD7483	Phase 2
0.6848	Remote Similarity	NPD3038	Discontinued
0.6845	Remote Similarity	NPD2383	Phase 1
0.6828	Remote Similarity	NPD7424	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD5100	Phase 3
0.6813	Remote Similarity	NPD2119	Approved
0.6813	Remote Similarity	NPD2118	Approved
0.6811	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD7944	Discontinued
0.6802	Remote Similarity	NPD4463	Approved
0.6802	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD4462	Approved
0.68	Remote Similarity	NPD4671	Clinical (unspecified phase)
0.68	Remote Similarity	NPD4670	Clinical (unspecified phase)
0.68	Remote Similarity	NPD2581	Approved
0.68	Remote Similarity	NPD2582	Approved
0.68	Remote Similarity	NPD4669	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD2719	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD2720	Phase 1
0.6791	Remote Similarity	NPD5444	Phase 1
0.679	Remote Similarity	NPD715	Phase 3
0.6788	Remote Similarity	NPD7889	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD1254	Approved
0.6788	Remote Similarity	NPD1253	Approved
0.6788	Remote Similarity	NPD1255	Approved
0.6788	Remote Similarity	NPD1256	Approved
0.6774	Remote Similarity	NPD4957	Phase 2
0.6758	Remote Similarity	NPD5065	Approved
0.6757	Remote Similarity	NPD8408	Discontinued
0.6753	Remote Similarity	NPD6999	Discontinued
0.6753	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD6026	Approved
0.6742	Remote Similarity	NPD5138	Approved
0.6742	Remote Similarity	NPD6635	Approved
0.6742	Remote Similarity	NPD5140	Approved
0.6739	Remote Similarity	NPD8036	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD8037	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD4079	Approved
0.6739	Remote Similarity	NPD4076	Approved
0.6738	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD5912	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD5913	Phase 3
0.6736	Remote Similarity	NPD6206	Phase 1
0.6735	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD1395	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD2837	Discontinued
0.6723	Remote Similarity	NPD6454	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD5021	Discontinued
0.672	Remote Similarity	NPD4334	Discontinued
0.6719	Remote Similarity	NPD6861	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD5427	Suspended
0.6706	Remote Similarity	NPD3401	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD6595	Phase 3
0.6703	Remote Similarity	NPD4112	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD750	Phase 2
0.6703	Remote Similarity	NPD6452	Discontinued
0.6687	Remote Similarity	NPD3475	Approved
0.6687	Remote Similarity	NPD3476	Approved
0.6686	Remote Similarity	NPD6301	Phase 2
0.6685	Remote Similarity	NPD1326	Approved
0.6685	Remote Similarity	NPD3505	Approved
0.6685	Remote Similarity	NPD1325	Approved
0.6685	Remote Similarity	NPD6159	Phase 2
0.6685	Remote Similarity	NPD3506	Approved
0.6684	Remote Similarity	NPD7935	Phase 2
0.6683	Remote Similarity	NPD7222	Phase 2
0.6667	Remote Similarity	NPD4030	Approved
0.6667	Remote Similarity	NPD1095	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5418	Discontinued
0.6667	Remote Similarity	NPD4383	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4028	Approved
0.6667	Remote Similarity	NPD8020	Approved
0.6667	Remote Similarity	NPD4029	Approved
0.6667	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8021	Approved
0.6649	Remote Similarity	NPD6555	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD8386	Phase 2
0.6649	Remote Similarity	NPD5555	Phase 1
0.6649	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD3100	Discontinued
0.6647	Remote Similarity	NPD5538	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD4427	Phase 2
0.6631	Remote Similarity	NPD5596	Phase 2
0.663	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD4121	Phase 3
0.6629	Remote Similarity	NPD687	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD4120	Approved
0.6627	Remote Similarity	NPD3943	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD5897	Approved
0.6613	Remote Similarity	NPD5899	Approved
0.6613	Remote Similarity	NPD5898	Approved
0.6611	Remote Similarity	NPD1002	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD751	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD5671	Approved
0.6608	Remote Similarity	NPD4509	Discontinued
0.6599	Remote Similarity	NPD6592	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD6178	Phase 3
0.6595	Remote Similarity	NPD7111	Discontinued
0.6592	Remote Similarity	NPD5315	Discontinued
0.6592	Remote Similarity	NPD6771	Discontinued
0.6592	Remote Similarity	NPD2480	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD5742	Approved
0.6591	Remote Similarity	NPD5743	Approved
0.6591	Remote Similarity	NPD5741	Approved
0.6588	Remote Similarity	NPD5020	Approved
0.6588	Remote Similarity	NPD1722	Approved
0.6587	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD4122	Approved
0.6583	Remote Similarity	NPD4038	Approved
0.6583	Remote Similarity	NPD32	Approved
0.6583	Remote Similarity	NPD31	Approved
0.6583	Remote Similarity	NPD4034	Approved
0.6583	Remote Similarity	NPD4036	Approved
0.6583	Remote Similarity	NPD4039	Approved
0.6583	Remote Similarity	NPD4033	Approved
0.6583	Remote Similarity	NPD4035	Approved
0.6583	Remote Similarity	NPD4037	Approved
0.6582	Remote Similarity	NPD6249	Phase 2
0.6582	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD6248	Phase 2
0.6579	Remote Similarity	NPD8431	Approved
0.6579	Remote Similarity	NPD7394	Phase 2
0.6578	Remote Similarity	NPD7867	Phase 1
0.6576	Remote Similarity	NPD4128	Approved
0.6575	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD786	Approved
0.6556	Remote Similarity	NPD8129	Discovery
0.6556	Remote Similarity	NPD3323	Discontinued
0.6554	Remote Similarity	NPD2150	Discontinued
0.6554	Remote Similarity	NPD2580	Discontinued
0.6552	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD2430	Phase 2
0.655	Remote Similarity	NPD2006	Phase 2
0.655	Remote Similarity	NPD2007	Clinical (unspecified phase)

Structure

NPC469541 OpenBabel07101718222D 24 28 0 0 1 0 0 0 0 0999 V2000 1.5773 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -3.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 -3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 -0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -2.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 -0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -2.3343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3499 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -0.8801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1609 -1.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9161 -1.7601 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 -0.6045 0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 -3.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 24 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 14 2 0 0 0 0 8 16 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 6 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 6 0 0 0 19 22 1 0 0 0 0 20 3 1 1 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44626861
ChEMBL	CHEMBL1086737
ZINC

Physicochemical Properties

Molecular Weight:	326.20
ALogP:
MLogP:	3.22
XLogP:
# Rotatable Bonds:	4
Polar Surface Area:	29.54
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	24

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