NPASS Natural Product

Natural Product: NPC62051

Natural Product ID:	NPC62051
Common Name:	Polyfibrospongol B
IUPAC Name:	methyl 3-[[(1S,2S,4aS,8aR)-1-(hydroxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-methoxybenzoate
Synonyms:
Molecular Formula:	C24H34O5
Standard InCHIKey:	ASNHSKFUJGXHTM-BTECGJQVSA-N
Standard InCHI:	InChI=1S/C24H34O5/c1-15-7-6-8-20-23(15,3)10-9-16(2)24(20,14-25)13-18-11-17(22(27)29-5)12-19(28-4)21(18)26/h11-12,16,20,25-26H,1,6-10,13-14H2,2-5H3/t16-,20+,23+,24-/m0/s1
Canonical SMILES:	COc1cc(cc(c1O)C[C@]1(CO)[C@@H](C)CC[C@]2([C@H]1CCCC2=C)C)C(=O)OC
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
NPO4760	Polyfibrospongia australis	NA	NA	NA		Taiwan		PMID[9051909]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	1	ug/ml	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1	ug/ml	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		IC50	=	2	ug/ml	10.1039/C3MD00097D

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 NPC62051 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	256
0.1-0.2	1068
0.2-0.3	2039
0.3-0.4	3799
0.4-0.5	6696
0.5-0.6	5138
0.6-0.7	3627
0.7-0.8	7130
0.8-0.85	1018
0.85-0.9	104
0.9-0.95	13
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9863	High Similarity	NPC124842
0.9452	High Similarity	NPC75295
0.9324	High Similarity	NPC470757
0.932	High Similarity	NPC258856
0.9257	High Similarity	NPC58752
0.92	High Similarity	NPC474305
0.9133	High Similarity	NPC474306
0.9133	High Similarity	NPC475848
0.9114	High Similarity	NPC200726
0.9073	High Similarity	NPC303989
0.9073	High Similarity	NPC142654
0.9057	High Similarity	NPC177362
0.9	High Similarity	NPC202428
0.9	High Similarity	NPC266545
0.8993	High Similarity	NPC469683
0.8993	High Similarity	NPC309169
0.8993	High Similarity	NPC196941
0.8944	High Similarity	NPC472803
0.894	High Similarity	NPC52692
0.8926	High Similarity	NPC469615
0.8926	High Similarity	NPC50954
0.891	High Similarity	NPC167098
0.891	High Similarity	NPC296044
0.8868	High Similarity	NPC100420
0.8867	High Similarity	NPC275278
0.8797	High Similarity	NPC185617
0.8797	High Similarity	NPC21046
0.879	High Similarity	NPC143328
0.8758	High Similarity	NPC263212
0.875	High Similarity	NPC191899
0.875	High Similarity	NPC474991
0.875	High Similarity	NPC246229
0.8742	High Similarity	NPC469889
0.8733	High Similarity	NPC192597
0.8733	High Similarity	NPC169214
0.8733	High Similarity	NPC176030
0.8733	High Similarity	NPC229218
0.8733	High Similarity	NPC141817
0.8727	High Similarity	NPC475054
0.8725	High Similarity	NPC471853
0.871	High Similarity	NPC75377
0.871	High Similarity	NPC302783
0.871	High Similarity	NPC473201
0.871	High Similarity	NPC267091
0.8707	High Similarity	NPC475111
0.8693	High Similarity	NPC127046
0.8679	High Similarity	NPC24627
0.8675	High Similarity	NPC239608
0.8675	High Similarity	NPC46161
0.8662	High Similarity	NPC180901
0.8662	High Similarity	NPC300757
0.8654	High Similarity	NPC180388
0.8654	High Similarity	NPC131121
0.8645	High Similarity	NPC475454
0.8645	High Similarity	NPC118033
0.8645	High Similarity	NPC225854
0.8645	High Similarity	NPC31132
0.8645	High Similarity	NPC243891
0.8645	High Similarity	NPC475311
0.8645	High Similarity	NPC473579
0.8645	High Similarity	NPC473680
0.8636	High Similarity	NPC98809
0.8636	High Similarity	NPC471852
0.8636	High Similarity	NPC476394
0.8634	High Similarity	NPC45943
0.863	High Similarity	NPC239855
0.8625	High Similarity	NPC266365
0.8618	High Similarity	NPC113397
0.8618	High Similarity	NPC126707
0.8616	High Similarity	NPC470339
0.8608	High Similarity	NPC109765
0.8606	High Similarity	NPC316539
0.8599	High Similarity	NPC43872
0.8599	High Similarity	NPC197188
0.8599	High Similarity	NPC116850
0.8599	High Similarity	NPC238672
0.8599	High Similarity	NPC144801
0.8599	High Similarity	NPC291510
0.8591	High Similarity	NPC76032
0.8591	High Similarity	NPC132723
0.859	High Similarity	NPC221249
0.859	High Similarity	NPC475579
0.859	High Similarity	NPC78505
0.859	High Similarity	NPC48671
0.859	High Similarity	NPC473773
0.8581	High Similarity	NPC237441
0.8581	High Similarity	NPC261322
0.8571	High Similarity	NPC472969
0.8571	High Similarity	NPC144843
0.8562	High Similarity	NPC84786
0.8562	High Similarity	NPC472055
0.8562	High Similarity	NPC155302
0.8562	High Similarity	NPC225351
0.8562	High Similarity	NPC161947
0.8554	High Similarity	NPC469438
0.8553	High Similarity	NPC199463
0.8553	High Similarity	NPC302258
0.8553	High Similarity	NPC473090
0.8553	High Similarity	NPC202495
0.8553	High Similarity	NPC37543
0.8544	High Similarity	NPC82592
0.8544	High Similarity	NPC16082
0.8535	High Similarity	NPC295646
0.8535	High Similarity	NPC3744
0.8535	High Similarity	NPC180944
0.8535	High Similarity	NPC164912
0.8535	High Similarity	NPC137125
0.8528	High Similarity	NPC43065
0.8526	High Similarity	NPC140133
0.8509	High Similarity	NPC131905
0.8509	High Similarity	NPC216916
0.8509	High Similarity	NPC87431
0.8506	High Similarity	NPC39361
0.8503	High Similarity	NPC159418
0.8503	High Similarity	NPC478050
0.8503	High Similarity	NPC283823
0.85	High Similarity	NPC45846
0.85	High Similarity	NPC87317
0.8497	Intermediate Similarity	NPC260152
0.8497	Intermediate Similarity	NPC213900
0.8491	Intermediate Similarity	NPC5379
0.8491	Intermediate Similarity	NPC14561
0.8491	Intermediate Similarity	NPC77807
0.8487	Intermediate Similarity	NPC248068
0.8487	Intermediate Similarity	NPC184935
0.8485	Intermediate Similarity	NPC180768
0.8481	Intermediate Similarity	NPC281477
0.8477	Intermediate Similarity	NPC3218
0.8477	Intermediate Similarity	NPC326065
0.8471	Intermediate Similarity	NPC228662
0.8471	Intermediate Similarity	NPC118427
0.8471	Intermediate Similarity	NPC272566
0.8471	Intermediate Similarity	NPC70320
0.8466	Intermediate Similarity	NPC471788
0.8462	Intermediate Similarity	NPC188217
0.8462	Intermediate Similarity	NPC300983
0.8457	Intermediate Similarity	NPC473445
0.8457	Intermediate Similarity	NPC42797
0.8456	Intermediate Similarity	NPC68292
0.8447	Intermediate Similarity	NPC47623
0.8447	Intermediate Similarity	NPC141574
0.8447	Intermediate Similarity	NPC84571
0.8447	Intermediate Similarity	NPC472961
0.8447	Intermediate Similarity	NPC472962
0.8447	Intermediate Similarity	NPC53889
0.8446	Intermediate Similarity	NPC213122
0.8446	Intermediate Similarity	NPC204582
0.8446	Intermediate Similarity	NPC293454
0.8443	Intermediate Similarity	NPC469354
0.8442	Intermediate Similarity	NPC157133
0.8442	Intermediate Similarity	NPC73416
0.8442	Intermediate Similarity	NPC160777
0.8438	Intermediate Similarity	NPC190020
0.8438	Intermediate Similarity	NPC35598
0.8438	Intermediate Similarity	NPC78103
0.8438	Intermediate Similarity	NPC222689
0.8438	Intermediate Similarity	NPC77679
0.8438	Intermediate Similarity	NPC84935
0.8438	Intermediate Similarity	NPC178976
0.8435	Intermediate Similarity	NPC111888
0.8434	Intermediate Similarity	NPC158226
0.8428	Intermediate Similarity	NPC134287
0.8428	Intermediate Similarity	NPC130589
0.8424	Intermediate Similarity	NPC163130
0.8424	Intermediate Similarity	NPC165979
0.8421	Intermediate Similarity	NPC2681
0.8421	Intermediate Similarity	NPC272907
0.8418	Intermediate Similarity	NPC205392
0.8418	Intermediate Similarity	NPC268992
0.8418	Intermediate Similarity	NPC105942
0.8418	Intermediate Similarity	NPC113608
0.8418	Intermediate Similarity	NPC470337
0.8418	Intermediate Similarity	NPC470338
0.8418	Intermediate Similarity	NPC65591
0.8418	Intermediate Similarity	NPC178574
0.8418	Intermediate Similarity	NPC51824
0.8415	Intermediate Similarity	NPC207575
0.8415	Intermediate Similarity	NPC472621
0.8415	Intermediate Similarity	NPC13481
0.8408	Intermediate Similarity	NPC472279
0.8405	Intermediate Similarity	NPC477689
0.8405	Intermediate Similarity	NPC272750
0.8405	Intermediate Similarity	NPC173729
0.8405	Intermediate Similarity	NPC18100
0.8405	Intermediate Similarity	NPC291977
0.8405	Intermediate Similarity	NPC476295
0.8405	Intermediate Similarity	NPC134047
0.8405	Intermediate Similarity	NPC7483
0.8405	Intermediate Similarity	NPC223006
0.8397	Intermediate Similarity	NPC55327
0.8397	Intermediate Similarity	NPC474903
0.8395	Intermediate Similarity	NPC311740
0.8395	Intermediate Similarity	NPC103201
0.8395	Intermediate Similarity	NPC473106
0.8393	Intermediate Similarity	NPC79736
0.8393	Intermediate Similarity	NPC67629
0.8385	Intermediate Similarity	NPC68619
0.8377	Intermediate Similarity	NPC300603
0.8377	Intermediate Similarity	NPC91694
0.8377	Intermediate Similarity	NPC105213

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC62051 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	876
0.2-0.3	1572
0.3-0.4	2393
0.4-0.5	2021
0.5-0.6	1218
0.6-0.7	595
0.7-0.8	189
0.8-0.85	14
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8528	High Similarity	NPD7473	Discontinued
0.8457	Intermediate Similarity	NPD6232	Discontinued
0.8375	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD5844	Phase 1
0.8301	Intermediate Similarity	NPD4628	Phase 3
0.8228	Intermediate Similarity	NPD7458	Discontinued
0.815	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8081	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD37	Approved
0.8065	Intermediate Similarity	NPD8166	Discontinued
0.8061	Intermediate Similarity	NPD8127	Discontinued
0.8049	Intermediate Similarity	NPD6234	Discontinued
0.8025	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD1465	Phase 2
0.8	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7963	Intermediate Similarity	NPD1934	Approved
0.7949	Intermediate Similarity	NPD7003	Approved
0.7929	Intermediate Similarity	NPD7228	Approved
0.7927	Intermediate Similarity	NPD4966	Approved
0.7927	Intermediate Similarity	NPD4965	Approved
0.7927	Intermediate Similarity	NPD4967	Phase 2
0.7914	Intermediate Similarity	NPD2801	Approved
0.7911	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD230	Phase 1
0.7862	Intermediate Similarity	NPD2532	Approved
0.7862	Intermediate Similarity	NPD2534	Approved
0.7862	Intermediate Similarity	NPD2533	Approved
0.7852	Intermediate Similarity	NPD9494	Approved
0.7849	Intermediate Similarity	NPD7685	Pre-registration
0.7824	Intermediate Similarity	NPD3818	Discontinued
0.7818	Intermediate Similarity	NPD3882	Suspended
0.7811	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD6166	Phase 2
0.7811	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD2935	Discontinued
0.7805	Intermediate Similarity	NPD7819	Suspended
0.7785	Intermediate Similarity	NPD6190	Approved
0.7778	Intermediate Similarity	NPD3226	Approved
0.7771	Intermediate Similarity	NPD7075	Discontinued
0.7758	Intermediate Similarity	NPD3817	Phase 2
0.775	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD7074	Phase 3
0.773	Intermediate Similarity	NPD4380	Phase 2
0.7722	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD3620	Phase 2
0.7707	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD6273	Approved
0.7697	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD5494	Approved
0.7674	Intermediate Similarity	NPD7054	Approved
0.7657	Intermediate Similarity	NPD8313	Approved
0.7657	Intermediate Similarity	NPD8312	Approved
0.7654	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD7199	Phase 2
0.763	Intermediate Similarity	NPD7472	Approved
0.7627	Intermediate Similarity	NPD8434	Phase 2
0.7622	Intermediate Similarity	NPD6599	Discontinued
0.76	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD1511	Approved
0.7576	Intermediate Similarity	NPD6385	Approved
0.7576	Intermediate Similarity	NPD6386	Approved
0.7561	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD2346	Discontinued
0.753	Intermediate Similarity	NPD6801	Discontinued
0.7528	Intermediate Similarity	NPD8150	Discontinued
0.7516	Intermediate Similarity	NPD2799	Discontinued
0.75	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4110	Phase 3
0.75	Intermediate Similarity	NPD7768	Phase 2
0.7485	Intermediate Similarity	NPD1512	Approved
0.7484	Intermediate Similarity	NPD4060	Phase 1
0.747	Intermediate Similarity	NPD6873	Phase 2
0.747	Intermediate Similarity	NPD7411	Suspended
0.7468	Intermediate Similarity	NPD3764	Approved
0.7468	Intermediate Similarity	NPD6099	Approved
0.7468	Intermediate Similarity	NPD6100	Approved
0.7467	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD7240	Approved
0.7443	Intermediate Similarity	NPD7251	Discontinued
0.7442	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD6674	Discontinued
0.7436	Intermediate Similarity	NPD447	Suspended
0.7427	Intermediate Similarity	NPD6959	Discontinued
0.7423	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1283	Approved
0.7405	Intermediate Similarity	NPD1510	Phase 2
0.7403	Intermediate Similarity	NPD3027	Phase 3
0.7401	Intermediate Similarity	NPD7808	Phase 3
0.7391	Intermediate Similarity	NPD3750	Approved
0.7386	Intermediate Similarity	NPD6797	Phase 2
0.7362	Intermediate Similarity	NPD6799	Approved
0.7353	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD6559	Discontinued
0.7337	Intermediate Similarity	NPD5353	Approved
0.7325	Intermediate Similarity	NPD6355	Discontinued
0.7318	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD4626	Approved
0.7314	Intermediate Similarity	NPD7177	Discontinued
0.7312	Intermediate Similarity	NPD7266	Discontinued
0.7305	Intermediate Similarity	NPD7028	Phase 2
0.7299	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD9545	Approved
0.7296	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD7095	Approved
0.7285	Intermediate Similarity	NPD9269	Phase 2
0.7285	Intermediate Similarity	NPD3972	Approved
0.7285	Intermediate Similarity	NPD1608	Approved
0.7283	Intermediate Similarity	NPD7229	Phase 3
0.7283	Intermediate Similarity	NPD5710	Approved
0.7283	Intermediate Similarity	NPD5711	Approved
0.7278	Intermediate Similarity	NPD5760	Phase 2
0.7278	Intermediate Similarity	NPD1607	Approved
0.7278	Intermediate Similarity	NPD6651	Approved
0.7278	Intermediate Similarity	NPD5761	Phase 2
0.7278	Intermediate Similarity	NPD8455	Phase 2
0.7273	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD2979	Phase 3
0.7261	Intermediate Similarity	NPD1240	Approved
0.7261	Intermediate Similarity	NPD943	Approved
0.725	Intermediate Similarity	NPD5406	Approved
0.725	Intermediate Similarity	NPD5408	Approved
0.725	Intermediate Similarity	NPD5405	Approved
0.725	Intermediate Similarity	NPD5404	Approved
0.7249	Intermediate Similarity	NPD7435	Discontinued
0.7247	Intermediate Similarity	NPD7038	Approved
0.7247	Intermediate Similarity	NPD7039	Approved
0.7244	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD2313	Discontinued
0.7244	Intermediate Similarity	NPD6798	Discontinued
0.7241	Intermediate Similarity	NPD5242	Approved
0.724	Intermediate Similarity	NPD8151	Discontinued
0.7235	Intermediate Similarity	NPD5402	Approved
0.7222	Intermediate Similarity	NPD2800	Approved
0.7219	Intermediate Similarity	NPD1281	Approved
0.7212	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD919	Approved
0.7205	Intermediate Similarity	NPD5763	Approved
0.7205	Intermediate Similarity	NPD5762	Approved
0.7205	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD6663	Approved
0.7197	Intermediate Similarity	NPD8032	Phase 2
0.7186	Intermediate Similarity	NPD1653	Approved
0.7179	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD5736	Approved
0.716	Intermediate Similarity	NPD1549	Phase 2
0.7152	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1613	Approved
0.7152	Intermediate Similarity	NPD4140	Approved
0.7151	Intermediate Similarity	NPD3749	Approved
0.7143	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD2438	Suspended
0.7133	Intermediate Similarity	NPD5691	Approved
0.7128	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD2798	Approved
0.7097	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7236	Approved
0.709	Intermediate Similarity	NPD6779	Approved
0.709	Intermediate Similarity	NPD6780	Approved
0.709	Intermediate Similarity	NPD6782	Approved
0.709	Intermediate Similarity	NPD6781	Approved
0.709	Intermediate Similarity	NPD6777	Approved
0.709	Intermediate Similarity	NPD6778	Approved
0.709	Intermediate Similarity	NPD6776	Approved
0.7086	Intermediate Similarity	NPD17	Approved
0.7086	Intermediate Similarity	NPD1778	Approved
0.7081	Intermediate Similarity	NPD3748	Approved
0.7081	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD8651	Approved
0.7068	Intermediate Similarity	NPD7497	Discontinued
0.7056	Intermediate Similarity	NPD6765	Approved
0.7056	Intermediate Similarity	NPD6764	Approved
0.7051	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7390	Discontinued
0.7041	Intermediate Similarity	NPD3455	Phase 2
0.7037	Intermediate Similarity	NPD1551	Phase 2
0.7037	Intermediate Similarity	NPD2796	Approved
0.7032	Intermediate Similarity	NPD2797	Approved
0.7029	Intermediate Similarity	NPD1247	Approved
0.7027	Intermediate Similarity	NPD2488	Approved
0.7027	Intermediate Similarity	NPD2490	Approved
0.7026	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD7874	Approved
0.7025	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD7985	Registered
0.7025	Intermediate Similarity	NPD3268	Approved
0.7024	Intermediate Similarity	NPD5403	Approved
0.7022	Intermediate Similarity	NPD3751	Discontinued
0.702	Intermediate Similarity	NPD9268	Approved
0.702	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7097	Phase 1
0.7006	Intermediate Similarity	NPD1529	Clinical (unspecified phase)

Structure

NPC62051 OpenBabel07101719252D 29 31 0 0 1 0 0 0 0 0999 V2000 3.4641 0.0000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 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 -2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 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 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 6 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 6 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 3 1 6 0 0 0 24 13 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10597254
ChEMBL	CHEMBL518864
ZINC

Physicochemical Properties

Molecular Weight:	402.24
ALogP:	0.2714
MLogP:	3.55
XLogP:	5.023
# Rotatable Bonds:	12
Polar Surface Area:	75.99
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	29

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