NPASS Natural Product

Natural Product: NPC58752

Natural Product ID:	NPC58752
Common Name:	12-Methoxycarnosic Acid
IUPAC Name:	(4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Synonyms:	Carnosic Acid 12-Methyl Ether
Molecular Formula:	C21H30O4
Standard InCHIKey:	QQNSARJGBPMQDI-YCRPNKLZSA-N
Standard InCHI:	InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1
Canonical SMILES:	COc1c(O)c2c(cc1C(C)C)CC[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	PMID[23507152]
NPO6095	Xanthoparmelia verruculifera	Species	Parmeliaceae	Eukaryota	UNPD*
NPO28354	Tragacantha stipulosa	NA	NA	NA	UNPD*
NPO28520	Heliotropium subulatum	Species	Heliotropiaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	54900	nM	20359186
NPT196	Cell Line	AGS	Homo sapiens	IC50	=	45200	nM	20359186
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	43500	nM	20359186
NPT839	Cell Line	L6	Rattus norvegicus	IC50	=	17300	nM	25462275
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	750	nM	25462275

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 NPC58752 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	257
0.1-0.2	1111
0.2-0.3	2070
0.3-0.4	4171
0.4-0.5	7219
0.5-0.6	4289
0.6-0.7	4994
0.7-0.8	6306
0.8-0.85	413
0.85-0.9	44
0.9-0.95	14
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9929	High Similarity	NPC470757
0.9384	High Similarity	NPC124842
0.931	High Similarity	NPC471852
0.9306	High Similarity	NPC246229
0.9306	High Similarity	NPC191899
0.9257	High Similarity	NPC62051
0.9172	High Similarity	NPC474991
0.9137	High Similarity	NPC293454
0.9116	High Similarity	NPC303989
0.911	High Similarity	NPC127046
0.9103	High Similarity	NPC84786
0.9034	High Similarity	NPC309169
0.9034	High Similarity	NPC196941
0.9034	High Similarity	NPC126707
0.9	High Similarity	NPC213122
0.898	High Similarity	NPC52692
0.8973	High Similarity	NPC75295
0.8844	High Similarity	NPC258856
0.8824	High Similarity	NPC167098
0.8824	High Similarity	NPC296044
0.8741	High Similarity	NPC68292
0.8733	High Similarity	NPC142654
0.871	High Similarity	NPC21046
0.8701	High Similarity	NPC143328
0.8699	High Similarity	NPC2681
0.8699	High Similarity	NPC272907
0.8667	High Similarity	NPC475848
0.8667	High Similarity	NPC474306
0.863	High Similarity	NPC3218
0.863	High Similarity	NPC29599
0.8618	High Similarity	NPC75377
0.8618	High Similarity	NPC302783
0.8618	High Similarity	NPC473201
0.8609	High Similarity	NPC474305
0.8599	High Similarity	NPC144843
0.8591	High Similarity	NPC225351
0.859	High Similarity	NPC185617
0.8581	High Similarity	NPC50954
0.8571	High Similarity	NPC201069
0.8562	High Similarity	NPC65591
0.8562	High Similarity	NPC178574
0.8553	High Similarity	NPC31132
0.8544	High Similarity	NPC25889
0.8542	High Similarity	NPC152209
0.8542	High Similarity	NPC252343
0.8533	High Similarity	NPC169682
0.8531	High Similarity	NPC227719
0.8523	High Similarity	NPC260152
0.8521	High Similarity	NPC291001
0.8516	High Similarity	NPC109765
0.8514	High Similarity	NPC169214
0.8514	High Similarity	NPC229218
0.8514	High Similarity	NPC11314
0.8514	High Similarity	NPC141817
0.8514	High Similarity	NPC192597
0.8514	High Similarity	NPC176030
0.8506	High Similarity	NPC273248
0.8503	High Similarity	NPC475907
0.8503	High Similarity	NPC471853
0.8471	Intermediate Similarity	NPC47623
0.8462	Intermediate Similarity	NPC228843
0.8462	Intermediate Similarity	NPC202495
0.8462	Intermediate Similarity	NPC199463
0.8462	Intermediate Similarity	NPC37543
0.8442	Intermediate Similarity	NPC161778
0.8442	Intermediate Similarity	NPC180388
0.8438	Intermediate Similarity	NPC200726
0.8438	Intermediate Similarity	NPC263212
0.8431	Intermediate Similarity	NPC50269
0.8415	Intermediate Similarity	NPC475054
0.8408	Intermediate Similarity	NPC45846
0.8403	Intermediate Similarity	NPC49742
0.84	Intermediate Similarity	NPC275278
0.8397	Intermediate Similarity	NPC77807
0.8397	Intermediate Similarity	NPC14561
0.8397	Intermediate Similarity	NPC5379
0.8392	Intermediate Similarity	NPC258073
0.8392	Intermediate Similarity	NPC312341
0.8385	Intermediate Similarity	NPC177362
0.8377	Intermediate Similarity	NPC70320
0.8377	Intermediate Similarity	NPC78505
0.8369	Intermediate Similarity	NPC281020
0.8366	Intermediate Similarity	NPC261322
0.8366	Intermediate Similarity	NPC300983
0.8355	Intermediate Similarity	NPC77598
0.8354	Intermediate Similarity	NPC84571
0.8354	Intermediate Similarity	NPC141574
0.8345	Intermediate Similarity	NPC27394
0.8344	Intermediate Similarity	NPC158226
0.8344	Intermediate Similarity	NPC302258
0.8344	Intermediate Similarity	NPC178976
0.8344	Intermediate Similarity	NPC181168
0.8344	Intermediate Similarity	NPC115281
0.8344	Intermediate Similarity	NPC163527
0.8333	Intermediate Similarity	NPC202428
0.8333	Intermediate Similarity	NPC163130
0.8333	Intermediate Similarity	NPC165979
0.8333	Intermediate Similarity	NPC469615
0.8333	Intermediate Similarity	NPC266545
0.8333	Intermediate Similarity	NPC209085
0.8333	Intermediate Similarity	NPC224884
0.8323	Intermediate Similarity	NPC218628
0.8323	Intermediate Similarity	NPC164912
0.8323	Intermediate Similarity	NPC137125
0.8323	Intermediate Similarity	NPC295646
0.8323	Intermediate Similarity	NPC3744
0.8313	Intermediate Similarity	NPC173729
0.8313	Intermediate Similarity	NPC272750
0.8313	Intermediate Similarity	NPC477689
0.8313	Intermediate Similarity	NPC223006
0.8313	Intermediate Similarity	NPC134047
0.8313	Intermediate Similarity	NPC100420
0.8302	Intermediate Similarity	NPC469889
0.8302	Intermediate Similarity	NPC311740
0.8299	Intermediate Similarity	NPC470721
0.8299	Intermediate Similarity	NPC6100
0.8299	Intermediate Similarity	NPC156888
0.8299	Intermediate Similarity	NPC470722
0.8291	Intermediate Similarity	NPC470339
0.8291	Intermediate Similarity	NPC315157
0.8289	Intermediate Similarity	NPC39361
0.8288	Intermediate Similarity	NPC113295
0.8282	Intermediate Similarity	NPC124470
0.8282	Intermediate Similarity	NPC472803
0.8282	Intermediate Similarity	NPC109827
0.828	Intermediate Similarity	NPC165483
0.8278	Intermediate Similarity	NPC471305
0.8278	Intermediate Similarity	NPC469683
0.8278	Intermediate Similarity	NPC113397
0.8276	Intermediate Similarity	NPC239855
0.8276	Intermediate Similarity	NPC476282
0.8276	Intermediate Similarity	NPC111845
0.8269	Intermediate Similarity	NPC107109
0.8269	Intermediate Similarity	NPC103197
0.8269	Intermediate Similarity	NPC30009
0.8267	Intermediate Similarity	NPC201297
0.8267	Intermediate Similarity	NPC314271
0.8267	Intermediate Similarity	NPC248068
0.8267	Intermediate Similarity	NPC184935
0.8261	Intermediate Similarity	NPC26386
0.8258	Intermediate Similarity	NPC306011
0.8258	Intermediate Similarity	NPC118427
0.8258	Intermediate Similarity	NPC118332
0.8258	Intermediate Similarity	NPC472838
0.8258	Intermediate Similarity	NPC144283
0.8258	Intermediate Similarity	NPC272566
0.8258	Intermediate Similarity	NPC267091
0.8255	Intermediate Similarity	NPC19158
0.8255	Intermediate Similarity	NPC100675
0.8252	Intermediate Similarity	NPC206028
0.825	Intermediate Similarity	NPC22130
0.825	Intermediate Similarity	NPC116838
0.825	Intermediate Similarity	NPC144557
0.8243	Intermediate Similarity	NPC230811
0.8243	Intermediate Similarity	NPC76032
0.8243	Intermediate Similarity	NPC132723
0.8239	Intermediate Similarity	NPC268718
0.8239	Intermediate Similarity	NPC150943
0.8239	Intermediate Similarity	NPC24627
0.8239	Intermediate Similarity	NPC91634
0.8239	Intermediate Similarity	NPC161947
0.8239	Intermediate Similarity	NPC472055
0.8239	Intermediate Similarity	NPC155302
0.8235	Intermediate Similarity	NPC130959
0.8235	Intermediate Similarity	NPC474940
0.8235	Intermediate Similarity	NPC303013
0.8235	Intermediate Similarity	NPC474795
0.8235	Intermediate Similarity	NPC159697
0.8231	Intermediate Similarity	NPC326847
0.8224	Intermediate Similarity	NPC160777
0.8224	Intermediate Similarity	NPC73416
0.8221	Intermediate Similarity	NPC117911
0.8221	Intermediate Similarity	NPC49487
0.8221	Intermediate Similarity	NPC99613
0.8219	Intermediate Similarity	NPC4982
0.8219	Intermediate Similarity	NPC5310
0.8219	Intermediate Similarity	NPC300776
0.8219	Intermediate Similarity	NPC311256
0.8219	Intermediate Similarity	NPC176814
0.8219	Intermediate Similarity	NPC68779
0.8217	Intermediate Similarity	NPC16082
0.8217	Intermediate Similarity	NPC82592
0.8217	Intermediate Similarity	NPC16286
0.821	Intermediate Similarity	NPC29160
0.8205	Intermediate Similarity	NPC245948
0.8205	Intermediate Similarity	NPC131121
0.82	Intermediate Similarity	NPC31751
0.82	Intermediate Similarity	NPC253722
0.82	Intermediate Similarity	NPC253481
0.8199	Intermediate Similarity	NPC236132
0.8199	Intermediate Similarity	NPC270837
0.8199	Intermediate Similarity	NPC29055
0.8199	Intermediate Similarity	NPC220313
0.8199	Intermediate Similarity	NPC45943
0.8194	Intermediate Similarity	NPC473680
0.8194	Intermediate Similarity	NPC243891
0.8194	Intermediate Similarity	NPC475311
0.8194	Intermediate Similarity	NPC225854
0.8194	Intermediate Similarity	NPC470725
0.8194	Intermediate Similarity	NPC473579

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC58752 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	896
0.2-0.3	1530
0.3-0.4	2490
0.4-0.5	2049
0.5-0.6	1128
0.6-0.7	615
0.7-0.8	164
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8481	Intermediate Similarity	NPD6232	Discontinued
0.8438	Intermediate Similarity	NPD7473	Discontinued
0.8291	Intermediate Similarity	NPD6234	Discontinued
0.8205	Intermediate Similarity	NPD37	Approved
0.805	Intermediate Similarity	NPD4965	Approved
0.805	Intermediate Similarity	NPD4966	Approved
0.805	Intermediate Similarity	NPD4967	Phase 2
0.8	Intermediate Similarity	NPD5844	Phase 1
0.7939	Intermediate Similarity	NPD7228	Approved
0.7937	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD1283	Approved
0.7871	Intermediate Similarity	NPD2532	Approved
0.7871	Intermediate Similarity	NPD2534	Approved
0.7871	Intermediate Similarity	NPD2533	Approved
0.7849	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD7003	Approved
0.7843	Intermediate Similarity	NPD4628	Phase 3
0.7838	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD3620	Phase 2
0.7812	Intermediate Similarity	NPD1465	Phase 2
0.7785	Intermediate Similarity	NPD7458	Discontinued
0.7778	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD7199	Phase 2
0.7727	Intermediate Similarity	NPD8166	Discontinued
0.7718	Intermediate Similarity	NPD4060	Phase 1
0.7702	Intermediate Similarity	NPD2801	Approved
0.7702	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD6099	Approved
0.7697	Intermediate Similarity	NPD6100	Approved
0.7692	Intermediate Similarity	NPD1281	Approved
0.7673	Intermediate Similarity	NPD3226	Approved
0.7662	Intermediate Similarity	NPD6674	Discontinued
0.7651	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD1934	Approved
0.7636	Intermediate Similarity	NPD8127	Discontinued
0.7613	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD4110	Phase 3
0.76	Intermediate Similarity	NPD2979	Phase 3
0.7597	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD4626	Approved
0.7548	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD2346	Discontinued
0.7517	Intermediate Similarity	NPD1608	Approved
0.7468	Intermediate Similarity	NPD2438	Suspended
0.7468	Intermediate Similarity	NPD2935	Discontinued
0.7452	Intermediate Similarity	NPD6190	Approved
0.7442	Intermediate Similarity	NPD7240	Approved
0.7439	Intermediate Similarity	NPD3817	Phase 2
0.7434	Intermediate Similarity	NPD230	Phase 1
0.7417	Intermediate Similarity	NPD8032	Phase 2
0.7414	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD7095	Approved
0.74	Intermediate Similarity	NPD3027	Phase 3
0.7396	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD6166	Phase 2
0.7394	Intermediate Similarity	NPD3882	Suspended
0.7384	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD9494	Approved
0.7381	Intermediate Similarity	NPD7229	Phase 3
0.7378	Intermediate Similarity	NPD7819	Suspended
0.7361	Intermediate Similarity	NPD1651	Approved
0.7358	Intermediate Similarity	NPD1511	Approved
0.7351	Intermediate Similarity	NPD6798	Discontinued
0.7347	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD6959	Discontinued
0.732	Intermediate Similarity	NPD6355	Discontinued
0.731	Intermediate Similarity	NPD3818	Discontinued
0.731	Intermediate Similarity	NPD3019	Approved
0.731	Intermediate Similarity	NPD1778	Approved
0.731	Intermediate Similarity	NPD17	Approved
0.7303	Intermediate Similarity	NPD6663	Approved
0.7301	Intermediate Similarity	NPD6599	Discontinued
0.7301	Intermediate Similarity	NPD7028	Phase 2
0.7278	Intermediate Similarity	NPD5710	Approved
0.7278	Intermediate Similarity	NPD5711	Approved
0.7267	Intermediate Similarity	NPD5736	Approved
0.7267	Intermediate Similarity	NPD6273	Approved
0.7267	Intermediate Similarity	NPD1512	Approved
0.7267	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD5494	Approved
0.7257	Intermediate Similarity	NPD8313	Approved
0.7257	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD8312	Approved
0.7255	Intermediate Similarity	NPD4140	Approved
0.7246	Intermediate Similarity	NPD7075	Discontinued
0.7244	Intermediate Similarity	NPD5404	Approved
0.7244	Intermediate Similarity	NPD5406	Approved
0.7244	Intermediate Similarity	NPD5408	Approved
0.7244	Intermediate Similarity	NPD5405	Approved
0.7244	Intermediate Similarity	NPD2531	Phase 2
0.7241	Intermediate Similarity	NPD5691	Approved
0.7241	Intermediate Similarity	NPD7685	Pre-registration
0.7239	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD3764	Approved
0.7237	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD7985	Registered
0.723	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7074	Phase 3
0.7219	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD2488	Approved
0.7207	Intermediate Similarity	NPD2490	Approved
0.7205	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD5762	Approved
0.7197	Intermediate Similarity	NPD5763	Approved
0.7195	Intermediate Similarity	NPD4380	Phase 2
0.7192	Intermediate Similarity	NPD2932	Approved
0.7183	Intermediate Similarity	NPD5283	Phase 1
0.7181	Intermediate Similarity	NPD6696	Suspended
0.7179	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD2799	Discontinued
0.717	Intermediate Similarity	NPD3750	Approved
0.7169	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD8455	Phase 2
0.7168	Intermediate Similarity	NPD7054	Approved
0.7163	Intermediate Similarity	NPD228	Approved
0.7161	Intermediate Similarity	NPD4097	Suspended
0.7143	Intermediate Similarity	NPD1613	Approved
0.7143	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD2494	Approved
0.7135	Intermediate Similarity	NPD8150	Discontinued
0.7135	Intermediate Similarity	NPD2493	Approved
0.7134	Intermediate Similarity	NPD4476	Approved
0.7134	Intermediate Similarity	NPD4477	Approved
0.7126	Intermediate Similarity	NPD7472	Approved
0.712	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD4582	Approved
0.7112	Intermediate Similarity	NPD4583	Approved
0.711	Intermediate Similarity	NPD7177	Discontinued
0.7107	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD2800	Approved
0.7097	Intermediate Similarity	NPD3657	Discovery
0.7097	Intermediate Similarity	NPD447	Suspended
0.7095	Intermediate Similarity	NPD3705	Approved
0.7089	Intermediate Similarity	NPD6002	Phase 3
0.7089	Intermediate Similarity	NPD6005	Phase 3
0.7089	Intermediate Similarity	NPD6004	Phase 3
0.7089	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD6233	Phase 2
0.7059	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4002	Approved
0.7059	Intermediate Similarity	NPD4625	Phase 3
0.7059	Intermediate Similarity	NPD4004	Approved
0.7051	Intermediate Similarity	NPD1607	Approved
0.7051	Intermediate Similarity	NPD6651	Approved
0.7048	Intermediate Similarity	NPD6386	Approved
0.7048	Intermediate Similarity	NPD7411	Suspended
0.7048	Intermediate Similarity	NPD6873	Phase 2
0.7048	Intermediate Similarity	NPD6385	Approved
0.7047	Intermediate Similarity	NPD3972	Approved
0.7043	Intermediate Similarity	NPD3452	Approved
0.7043	Intermediate Similarity	NPD3450	Approved
0.7039	Intermediate Similarity	NPD8434	Phase 2
0.7037	Intermediate Similarity	NPD7390	Discontinued
0.7024	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD2797	Approved
0.7013	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD2313	Discontinued
0.7013	Intermediate Similarity	NPD3268	Approved
0.7006	Intermediate Similarity	NPD6801	Discontinued
0.7006	Intermediate Similarity	NPD7097	Phase 1
0.6994	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD6797	Phase 2
0.6987	Remote Similarity	NPD5735	Approved
0.6982	Remote Similarity	NPD7768	Phase 2
0.698	Remote Similarity	NPD1611	Approved
0.6977	Remote Similarity	NPD3787	Discontinued
0.6974	Remote Similarity	NPD4624	Approved
0.6968	Remote Similarity	NPD7680	Approved
0.6962	Remote Similarity	NPD1510	Phase 2
0.6962	Remote Similarity	NPD7033	Discontinued
0.6954	Remote Similarity	NPD8651	Approved
0.6949	Remote Similarity	NPD6559	Discontinued
0.6949	Remote Similarity	NPD7251	Discontinued
0.6946	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD3749	Approved
0.6933	Remote Similarity	NPD6799	Approved
0.6933	Remote Similarity	NPD9269	Phase 2
0.6928	Remote Similarity	NPD2861	Phase 2
0.6923	Remote Similarity	NPD1240	Approved
0.6923	Remote Similarity	NPD943	Approved
0.6919	Remote Similarity	NPD2974	Approved
0.6919	Remote Similarity	NPD2975	Approved
0.6919	Remote Similarity	NPD2973	Approved
0.6913	Remote Similarity	NPD3023	Approved
0.6913	Remote Similarity	NPD3026	Approved
0.691	Remote Similarity	NPD7808	Phase 3
0.6909	Remote Similarity	NPD7427	Discontinued

Structure

CID58752 OpenBabel06191715392D 25 27 0 0 1 0 0 0 0 0999 V2000 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 20 1 0 0 0 0 4 20 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 6 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 19 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	9974918
ChEMBL	CHEMBL1096627
ZINC

Physicochemical Properties

Molecular Weight:	346.21
ALogP:	0.3893
MLogP:	3.33
XLogP:	5.273
# Rotatable Bonds:	10
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	25

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