NPASS Natural Product

Natural Product: NPC472240

Natural Product ID:	NPC472240
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H48O3
Standard InCHIKey:	UILQHUKSFUOOLH-GDYDYPBPSA-N
Standard InCHI:	InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24+,25+,28-,29-,30+/m1/s1
Canonical SMILES:	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC/C=C(C(=O)O)/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
NPO33399	abies faxoniana	Species	Pinaceae	Eukaryota				PMID[25554367]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	25682561
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	50000	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	50000	nM	20439614
NPT2	Others	Unspecified		IC50	>	50000	nM	18271551

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 NPC472240 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	116
0.1-0.2	650
0.2-0.3	2941
0.3-0.4	7422
0.4-0.5	8725
0.5-0.6	4256
0.6-0.7	3884
0.7-0.8	2427
0.8-0.85	397
0.85-0.9	56
0.9-0.95	10
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC262858
0.9762	High Similarity	NPC146554
0.9535	High Similarity	NPC110923
0.9535	High Similarity	NPC74296
0.9535	High Similarity	NPC212948
0.9425	High Similarity	NPC476304
0.9425	High Similarity	NPC38232
0.9425	High Similarity	NPC214697
0.9318	High Similarity	NPC476186
0.9318	High Similarity	NPC279410
0.9318	High Similarity	NPC119562
0.9111	High Similarity	NPC195366
0.9111	High Similarity	NPC114743
0.9011	High Similarity	NPC141401
0.9011	High Similarity	NPC99726
0.8916	High Similarity	NPC281880
0.8901	High Similarity	NPC190713
0.8864	High Similarity	NPC309603
0.8864	High Similarity	NPC473999
0.8851	High Similarity	NPC142361
0.8851	High Similarity	NPC474684
0.8837	High Similarity	NPC109528
0.881	High Similarity	NPC159148
0.8804	High Similarity	NPC253826
0.8795	High Similarity	NPC209430
0.8795	High Similarity	NPC30986
0.8764	High Similarity	NPC48010
0.8736	High Similarity	NPC474970
0.8721	High Similarity	NPC33913
0.8721	High Similarity	NPC472265
0.871	High Similarity	NPC218107
0.8706	High Similarity	NPC2524
0.8696	High Similarity	NPC250757
0.8696	High Similarity	NPC472941
0.8696	High Similarity	NPC456
0.8696	High Similarity	NPC301534
0.8681	High Similarity	NPC469406
0.8667	High Similarity	NPC475806
0.8667	High Similarity	NPC473998
0.8652	High Similarity	NPC314727
0.8652	High Similarity	NPC475921
0.8652	High Similarity	NPC474704
0.8636	High Similarity	NPC89747
0.8636	High Similarity	NPC187376
0.8636	High Similarity	NPC159046
0.8636	High Similarity	NPC233836
0.8636	High Similarity	NPC475772
0.8632	High Similarity	NPC293753
0.8617	High Similarity	NPC201406
0.8605	High Similarity	NPC79945
0.8602	High Similarity	NPC108078
0.8602	High Similarity	NPC320306
0.8587	High Similarity	NPC271195
0.8587	High Similarity	NPC476174
0.8571	High Similarity	NPC69454
0.8571	High Similarity	NPC143182
0.8571	High Similarity	NPC28862
0.8571	High Similarity	NPC47982
0.8571	High Similarity	NPC84694
0.8571	High Similarity	NPC81306
0.8571	High Similarity	NPC109546
0.8556	High Similarity	NPC469400
0.8539	High Similarity	NPC104560
0.8523	High Similarity	NPC175145
0.8523	High Similarity	NPC28252
0.8523	High Similarity	NPC155011
0.8523	High Similarity	NPC55309
0.8523	High Similarity	NPC475069
0.8511	High Similarity	NPC92275
0.8511	High Similarity	NPC103051
0.8506	High Similarity	NPC165064
0.8495	Intermediate Similarity	NPC276103
0.8495	Intermediate Similarity	NPC54248
0.8488	Intermediate Similarity	NPC101462
0.8488	Intermediate Similarity	NPC87489
0.8488	Intermediate Similarity	NPC256112
0.8488	Intermediate Similarity	NPC218616
0.8488	Intermediate Similarity	NPC470049
0.8488	Intermediate Similarity	NPC49964
0.8488	Intermediate Similarity	NPC296701
0.8488	Intermediate Similarity	NPC202389
0.8478	Intermediate Similarity	NPC474922
0.8478	Intermediate Similarity	NPC201725
0.8478	Intermediate Similarity	NPC8993
0.8471	Intermediate Similarity	NPC234193
0.8462	Intermediate Similarity	NPC272746
0.8462	Intermediate Similarity	NPC63748
0.8462	Intermediate Similarity	NPC189520
0.8462	Intermediate Similarity	NPC233116
0.8452	Intermediate Similarity	NPC474216
0.8444	Intermediate Similarity	NPC214387
0.8444	Intermediate Similarity	NPC102414
0.8444	Intermediate Similarity	NPC84271
0.8444	Intermediate Similarity	NPC77168
0.8438	Intermediate Similarity	NPC234892
0.8438	Intermediate Similarity	NPC136289
0.8434	Intermediate Similarity	NPC244488
0.8434	Intermediate Similarity	NPC189883
0.8434	Intermediate Similarity	NPC247325
0.8427	Intermediate Similarity	NPC475740
0.8421	Intermediate Similarity	NPC251680
0.8421	Intermediate Similarity	NPC476274
0.8421	Intermediate Similarity	NPC470074
0.8421	Intermediate Similarity	NPC327431
0.8421	Intermediate Similarity	NPC287833
0.8409	Intermediate Similarity	NPC470574
0.8409	Intermediate Similarity	NPC471224
0.8409	Intermediate Similarity	NPC22133
0.8391	Intermediate Similarity	NPC476927
0.8391	Intermediate Similarity	NPC57370
0.8391	Intermediate Similarity	NPC317458
0.8387	Intermediate Similarity	NPC318282
0.8387	Intermediate Similarity	NPC173875
0.8387	Intermediate Similarity	NPC259286
0.8387	Intermediate Similarity	NPC469995
0.8387	Intermediate Similarity	NPC174948
0.8372	Intermediate Similarity	NPC209620
0.8372	Intermediate Similarity	NPC170303
0.8372	Intermediate Similarity	NPC23852
0.8372	Intermediate Similarity	NPC264245
0.837	Intermediate Similarity	NPC109305
0.837	Intermediate Similarity	NPC470224
0.837	Intermediate Similarity	NPC470375
0.837	Intermediate Similarity	NPC470376
0.837	Intermediate Similarity	NPC474736
0.8353	Intermediate Similarity	NPC1319
0.8352	Intermediate Similarity	NPC477147
0.8352	Intermediate Similarity	NPC78973
0.8352	Intermediate Similarity	NPC477149
0.8352	Intermediate Similarity	NPC85173
0.8352	Intermediate Similarity	NPC221111
0.8352	Intermediate Similarity	NPC471896
0.8352	Intermediate Similarity	NPC126993
0.8352	Intermediate Similarity	NPC280149
0.8352	Intermediate Similarity	NPC191684
0.8351	Intermediate Similarity	NPC85742
0.8351	Intermediate Similarity	NPC112009
0.8351	Intermediate Similarity	NPC297617
0.8333	Intermediate Similarity	NPC472924
0.8333	Intermediate Similarity	NPC471722
0.8333	Intermediate Similarity	NPC282524
0.8333	Intermediate Similarity	NPC242864
0.8333	Intermediate Similarity	NPC328539
0.8333	Intermediate Similarity	NPC81530
0.8333	Intermediate Similarity	NPC224720
0.8333	Intermediate Similarity	NPC476240
0.8333	Intermediate Similarity	NPC132542
0.8333	Intermediate Similarity	NPC214570
0.8333	Intermediate Similarity	NPC476223
0.8316	Intermediate Similarity	NPC108368
0.8316	Intermediate Similarity	NPC166745
0.8316	Intermediate Similarity	NPC57079
0.8316	Intermediate Similarity	NPC235464
0.8316	Intermediate Similarity	NPC48647
0.8316	Intermediate Similarity	NPC197386
0.8316	Intermediate Similarity	NPC478056
0.8316	Intermediate Similarity	NPC114274
0.8315	Intermediate Similarity	NPC145879
0.8315	Intermediate Similarity	NPC31564
0.8315	Intermediate Similarity	NPC72133
0.8315	Intermediate Similarity	NPC261266
0.8315	Intermediate Similarity	NPC474733
0.8315	Intermediate Similarity	NPC6391
0.8315	Intermediate Similarity	NPC474732
0.8315	Intermediate Similarity	NPC474778
0.8315	Intermediate Similarity	NPC82979
0.8313	Intermediate Similarity	NPC471723
0.8313	Intermediate Similarity	NPC257347
0.8313	Intermediate Similarity	NPC141071
0.8298	Intermediate Similarity	NPC249954
0.8298	Intermediate Similarity	NPC328371
0.8298	Intermediate Similarity	NPC88009
0.8298	Intermediate Similarity	NPC7124
0.8298	Intermediate Similarity	NPC29152
0.8295	Intermediate Similarity	NPC474047
0.8295	Intermediate Similarity	NPC470077
0.8295	Intermediate Similarity	NPC214043
0.8295	Intermediate Similarity	NPC164577
0.8295	Intermediate Similarity	NPC306951
0.8295	Intermediate Similarity	NPC185568
0.8295	Intermediate Similarity	NPC85774
0.8295	Intermediate Similarity	NPC302360
0.8295	Intermediate Similarity	NPC205845
0.8295	Intermediate Similarity	NPC231310
0.8283	Intermediate Similarity	NPC472925
0.828	Intermediate Similarity	NPC299100
0.828	Intermediate Similarity	NPC166906
0.8276	Intermediate Similarity	NPC50964
0.8276	Intermediate Similarity	NPC189972
0.8261	Intermediate Similarity	NPC86266
0.8261	Intermediate Similarity	NPC329842
0.8261	Intermediate Similarity	NPC110657
0.8261	Intermediate Similarity	NPC177641
0.8261	Intermediate Similarity	NPC212301
0.8261	Intermediate Similarity	NPC234335
0.8256	Intermediate Similarity	NPC236112
0.8256	Intermediate Similarity	NPC241290
0.8256	Intermediate Similarity	NPC164840
0.8256	Intermediate Similarity	NPC209944
0.8242	Intermediate Similarity	NPC128496

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472240 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	129
0.1-0.2	1079
0.2-0.3	3747
0.3-0.4	2804
0.4-0.5	857
0.5-0.6	196
0.6-0.7	161
0.7-0.8	176
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
0.8462	Intermediate Similarity	NPD6079	Approved
0.8444	Intermediate Similarity	NPD5328	Approved
0.8421	Intermediate Similarity	NPD7640	Approved
0.8421	Intermediate Similarity	NPD7639	Approved
0.8316	Intermediate Similarity	NPD7638	Approved
0.8315	Intermediate Similarity	NPD3618	Phase 1
0.8095	Intermediate Similarity	NPD7339	Approved
0.8095	Intermediate Similarity	NPD6942	Approved
0.809	Intermediate Similarity	NPD4786	Approved
0.8065	Intermediate Similarity	NPD7515	Phase 2
0.8046	Intermediate Similarity	NPD7525	Registered
0.8	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7979	Intermediate Similarity	NPD4202	Approved
0.7917	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD5221	Approved
0.7917	Intermediate Similarity	NPD5222	Approved
0.7889	Intermediate Similarity	NPD3665	Phase 1
0.7889	Intermediate Similarity	NPD3666	Approved
0.7889	Intermediate Similarity	NPD3133	Approved
0.7879	Intermediate Similarity	NPD5211	Phase 2
0.7865	Intermediate Similarity	NPD3667	Approved
0.7843	Intermediate Similarity	NPD6899	Approved
0.7843	Intermediate Similarity	NPD6881	Approved
0.7835	Intermediate Similarity	NPD5173	Approved
0.7822	Intermediate Similarity	NPD6675	Approved
0.7822	Intermediate Similarity	NPD6402	Approved
0.7822	Intermediate Similarity	NPD7128	Approved
0.7822	Intermediate Similarity	NPD5739	Approved
0.7791	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.7789	Intermediate Similarity	NPD6399	Phase 3
0.7757	Intermediate Similarity	NPD7115	Discovery
0.7755	Intermediate Similarity	NPD4225	Approved
0.7745	Intermediate Similarity	NPD5697	Approved
0.7732	Intermediate Similarity	NPD4697	Phase 3
0.7727	Intermediate Similarity	NPD4195	Approved
0.7723	Intermediate Similarity	NPD5141	Approved
0.7717	Intermediate Similarity	NPD7521	Approved
0.7717	Intermediate Similarity	NPD7334	Approved
0.7717	Intermediate Similarity	NPD7146	Approved
0.7717	Intermediate Similarity	NPD6409	Approved
0.7717	Intermediate Similarity	NPD6684	Approved
0.7717	Intermediate Similarity	NPD5330	Approved
0.7708	Intermediate Similarity	NPD7748	Approved
0.77	Intermediate Similarity	NPD7632	Discontinued
0.7692	Intermediate Similarity	NPD7102	Approved
0.7692	Intermediate Similarity	NPD6883	Approved
0.7692	Intermediate Similarity	NPD7290	Approved
0.7677	Intermediate Similarity	NPD5286	Approved
0.7677	Intermediate Similarity	NPD4696	Approved
0.7677	Intermediate Similarity	NPD5285	Approved
0.767	Intermediate Similarity	NPD7320	Approved
0.767	Intermediate Similarity	NPD6011	Approved
0.7653	Intermediate Similarity	NPD4755	Approved
0.7653	Intermediate Similarity	NPD6083	Phase 2
0.7653	Intermediate Similarity	NPD6084	Phase 2
0.7634	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6869	Approved
0.7619	Intermediate Similarity	NPD6649	Approved
0.7619	Intermediate Similarity	NPD6847	Approved
0.7619	Intermediate Similarity	NPD8130	Phase 1
0.7619	Intermediate Similarity	NPD6617	Approved
0.7619	Intermediate Similarity	NPD6650	Approved
0.76	Intermediate Similarity	NPD5223	Approved
0.7596	Intermediate Similarity	NPD6372	Approved
0.7596	Intermediate Similarity	NPD6013	Approved
0.7596	Intermediate Similarity	NPD6373	Approved
0.7596	Intermediate Similarity	NPD6012	Approved
0.7596	Intermediate Similarity	NPD6014	Approved
0.7573	Intermediate Similarity	NPD5701	Approved
0.7553	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7553	Intermediate Similarity	NPD6672	Approved
0.7553	Intermediate Similarity	NPD6903	Approved
0.7553	Intermediate Similarity	NPD5737	Approved
0.7547	Intermediate Similarity	NPD8297	Approved
0.7547	Intermediate Similarity	NPD6882	Approved
0.7528	Intermediate Similarity	NPD7645	Phase 2
0.7527	Intermediate Similarity	NPD5279	Phase 3
0.7525	Intermediate Similarity	NPD5224	Approved
0.7525	Intermediate Similarity	NPD5225	Approved
0.7525	Intermediate Similarity	NPD5226	Approved
0.7525	Intermediate Similarity	NPD4633	Approved
0.75	Intermediate Similarity	NPD4700	Approved
0.7475	Intermediate Similarity	NPD7902	Approved
0.7474	Intermediate Similarity	NPD6051	Approved
0.7474	Intermediate Similarity	NPD4753	Phase 2
0.7473	Intermediate Similarity	NPD4221	Approved
0.7473	Intermediate Similarity	NPD4223	Phase 3
0.7453	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD5175	Approved
0.7451	Intermediate Similarity	NPD5174	Approved
0.7419	Intermediate Similarity	NPD5329	Approved
0.74	Intermediate Similarity	NPD5290	Discontinued
0.7356	Intermediate Similarity	NPD6926	Approved
0.7356	Intermediate Similarity	NPD6924	Approved
0.734	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD6868	Approved
0.7333	Intermediate Similarity	NPD6929	Approved
0.7327	Intermediate Similarity	NPD6404	Discontinued
0.7326	Intermediate Similarity	NPD4243	Approved
0.732	Intermediate Similarity	NPD7637	Suspended
0.732	Intermediate Similarity	NPD8034	Phase 2
0.732	Intermediate Similarity	NPD8035	Phase 2
0.7315	Intermediate Similarity	NPD4632	Approved
0.7312	Intermediate Similarity	NPD4197	Approved
0.7282	Intermediate Similarity	NPD4754	Approved
0.7273	Intermediate Similarity	NPD5210	Approved
0.7273	Intermediate Similarity	NPD4629	Approved
0.7273	Intermediate Similarity	NPD5695	Phase 3
0.7273	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD6930	Phase 2
0.7253	Intermediate Similarity	NPD6931	Approved
0.7228	Intermediate Similarity	NPD5696	Approved
0.7222	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD6335	Approved
0.7204	Intermediate Similarity	NPD4788	Approved
0.7191	Intermediate Similarity	NPD6933	Approved
0.7191	Intermediate Similarity	NPD6117	Approved
0.7182	Intermediate Similarity	NPD6274	Approved
0.7172	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD7900	Approved
0.717	Intermediate Similarity	NPD5128	Approved
0.717	Intermediate Similarity	NPD4730	Approved
0.717	Intermediate Similarity	NPD4729	Approved
0.717	Intermediate Similarity	NPD5168	Approved
0.7159	Intermediate Similarity	NPD4784	Approved
0.7159	Intermediate Similarity	NPD4785	Approved
0.7159	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD4623	Approved
0.7158	Intermediate Similarity	NPD4693	Phase 3
0.7158	Intermediate Similarity	NPD4519	Discontinued
0.7158	Intermediate Similarity	NPD4690	Approved
0.7158	Intermediate Similarity	NPD4138	Approved
0.7158	Intermediate Similarity	NPD5205	Approved
0.7158	Intermediate Similarity	NPD4688	Approved
0.7158	Intermediate Similarity	NPD5690	Phase 2
0.7158	Intermediate Similarity	NPD4689	Approved
0.7143	Intermediate Similarity	NPD4767	Approved
0.7143	Intermediate Similarity	NPD5281	Approved
0.7143	Intermediate Similarity	NPD5284	Approved
0.7143	Intermediate Similarity	NPD7100	Approved
0.7143	Intermediate Similarity	NPD7101	Approved
0.7143	Intermediate Similarity	NPD4768	Approved
0.7128	Intermediate Similarity	NPD3668	Phase 3
0.7126	Intermediate Similarity	NPD7150	Approved
0.7126	Intermediate Similarity	NPD7151	Approved
0.7126	Intermediate Similarity	NPD7152	Approved
0.7117	Intermediate Similarity	NPD6317	Approved
0.7117	Intermediate Similarity	NPD6009	Approved
0.7113	Intermediate Similarity	NPD6673	Approved
0.7113	Intermediate Similarity	NPD6080	Approved
0.7113	Intermediate Similarity	NPD6904	Approved
0.7111	Intermediate Similarity	NPD6925	Approved
0.7111	Intermediate Similarity	NPD6116	Phase 1
0.7111	Intermediate Similarity	NPD5776	Phase 2
0.7097	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD6922	Approved
0.7093	Intermediate Similarity	NPD6923	Approved
0.7083	Intermediate Similarity	NPD3573	Approved
0.7079	Intermediate Similarity	NPD8264	Approved
0.7065	Intermediate Similarity	NPD4748	Discontinued
0.7065	Intermediate Similarity	NPD7514	Phase 3
0.7054	Intermediate Similarity	NPD6314	Approved
0.7054	Intermediate Similarity	NPD6313	Approved
0.7054	Intermediate Similarity	NPD7328	Approved
0.7054	Intermediate Similarity	NPD7327	Approved
0.7053	Intermediate Similarity	NPD1694	Approved
0.7037	Intermediate Similarity	NPD5247	Approved
0.7037	Intermediate Similarity	NPD4634	Approved
0.7037	Intermediate Similarity	NPD5135	Approved
0.7037	Intermediate Similarity	NPD5250	Approved
0.7037	Intermediate Similarity	NPD5249	Phase 3
0.7037	Intermediate Similarity	NPD5248	Approved
0.7037	Intermediate Similarity	NPD5251	Approved
0.7037	Intermediate Similarity	NPD5169	Approved
0.7037	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD3617	Approved
0.7033	Intermediate Similarity	NPD6697	Approved
0.7033	Intermediate Similarity	NPD6118	Approved
0.7033	Intermediate Similarity	NPD7322	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD6115	Approved
0.7033	Intermediate Similarity	NPD6114	Approved
0.7033	Intermediate Similarity	NPD7145	Approved
0.7021	Intermediate Similarity	NPD6695	Phase 3
0.7018	Intermediate Similarity	NPD7503	Approved
0.7011	Intermediate Similarity	NPD7144	Approved
0.7011	Intermediate Similarity	NPD7143	Approved
0.701	Intermediate Similarity	NPD5208	Approved
0.7	Intermediate Similarity	NPD6001	Approved
0.6991	Remote Similarity	NPD7516	Approved
0.6989	Remote Similarity	NPD6902	Approved
0.6981	Remote Similarity	NPD6008	Approved
0.6979	Remote Similarity	NPD6098	Approved
0.6979	Remote Similarity	NPD5280	Approved
0.6979	Remote Similarity	NPD4694	Approved
0.6972	Remote Similarity	NPD5217	Approved
0.6972	Remote Similarity	NPD5215	Approved
0.6972	Remote Similarity	NPD5127	Approved
0.6972	Remote Similarity	NPD5216	Approved
0.697	Remote Similarity	NPD5693	Phase 1
0.6947	Remote Similarity	NPD7338	Clinical (unspecified phase)

Structure

NPC472240 OpenBabel07101718182D 33 36 0 0 1 0 0 0 0 0999 V2000 -2.2382 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.8660 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 0.4067 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -4.1622 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -2.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1871 -5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 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 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5180 -5.8564 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 0.5000 0.0000 C 0 0 1 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 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -6.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 -5.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 18 29 1 0 0 0 0 19 1 1 1 0 0 0 19 21 1 0 0 0 0 20 26 1 0 0 0 0 21 29 1 1 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 1 0 0 0 25 27 1 0 0 0 0 25 31 1 1 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 28 5 1 1 0 0 0 29 30 1 1 0 0 0 30 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3353860
ZINC

Physicochemical Properties

Molecular Weight:	456.36
ALogP:	2.988
MLogP:	4.43
XLogP:	9.5
# Rotatable Bonds:	14
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	33

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