NPASS Natural Product

Natural Product: NPC71903

Natural Product ID:	NPC71903
Common Name:	Scandenin A
IUPAC Name:	4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one
Synonyms:
Molecular Formula:	C27H28O6
Standard InCHIKey:	FBYUSRDOVZUEHE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)25-21(24(18)31-6)22(28)20(26(29)32-25)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3
Canonical SMILES:	COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(O)c(c1ccc(cc1)OC)c(=O)o2
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
NPO27553	Derris scandens	Species	Fabaceae	Eukaryota				PMID[21314138]
NPO27553	Derris scandens	Species	Fabaceae	Eukaryota				PMID[19969457]

Biological Activity

Activity Type	# Activity
Others	11

Activity Type	# Activity
Organism	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	0	%	20192242
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	0	%	Open TG-GATES in vivo data: Organ Weight
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	31.5	%	17618015
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	6.6	%	DrugMatrix in vitro pharmacology data
NPT2721	Organism	Callosobruchus chinensis	Callosobruchus chinensis	LC50	=	0.43	ug/ml	21417417
NPT2745	Organism	Rhyzopertha dominica	Rhyzopertha dominica	LC50	=	0.82	ug/ml	25437304
NPT778	Organism	Sitophilus oryzae	Sitophilus oryzae	LC50	=	0.76	ug/ml	1431942
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	71.5	%	24949913
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	601.2	ug	6619886
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	LC50	=	0.82	ug/ml	17844994
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	605	ug	17958396

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 NPC71903 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	223
0.1-0.2	1113
0.2-0.3	2095
0.3-0.4	5139
0.4-0.5	8138
0.5-0.6	2663
0.6-0.7	4644
0.7-0.8	5306
0.8-0.85	1120
0.85-0.9	413
0.9-0.95	34
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9925	High Similarity	NPC170812
0.9493	High Similarity	NPC295696
0.9485	High Similarity	NPC310370
0.9485	High Similarity	NPC183642
0.922	High Similarity	NPC57470
0.9214	High Similarity	NPC71739
0.9185	High Similarity	NPC131950
0.9173	High Similarity	NPC32463
0.9161	High Similarity	NPC103116
0.9155	High Similarity	NPC297886
0.9155	High Similarity	NPC180477
0.9155	High Similarity	NPC249942
0.9091	High Similarity	NPC469933
0.9091	High Similarity	NPC208303
0.9091	High Similarity	NPC161864
0.9058	High Similarity	NPC278600
0.9058	High Similarity	NPC144512
0.9058	High Similarity	NPC137262
0.9058	High Similarity	NPC35501
0.9058	High Similarity	NPC37428
0.9058	High Similarity	NPC47040
0.9037	High Similarity	NPC307289
0.9028	High Similarity	NPC469932
0.9021	High Similarity	NPC140120
0.9021	High Similarity	NPC142863
0.9014	High Similarity	NPC469953
0.9007	High Similarity	NPC36181
0.9007	High Similarity	NPC62840
0.9007	High Similarity	NPC78803
0.9007	High Similarity	NPC214236
0.9007	High Similarity	NPC299080
0.9007	High Similarity	NPC293852
0.9007	High Similarity	NPC59739
0.9007	High Similarity	NPC217083
0.9	High Similarity	NPC150522
0.8978	High Similarity	NPC61499
0.8966	High Similarity	NPC151973
0.8951	High Similarity	NPC154217
0.8951	High Similarity	NPC470322
0.8944	High Similarity	NPC470296
0.8944	High Similarity	NPC188632
0.8944	High Similarity	NPC94794
0.8944	High Similarity	NPC87609
0.8944	High Similarity	NPC112791
0.8944	High Similarity	NPC196459
0.8936	High Similarity	NPC103362
0.8929	High Similarity	NPC155552
0.8921	High Similarity	NPC221046
0.8913	High Similarity	NPC223616
0.8897	High Similarity	NPC164205
0.8897	High Similarity	NPC469956
0.8897	High Similarity	NPC104236
0.8897	High Similarity	NPC19238
0.8889	High Similarity	NPC237635
0.8889	High Similarity	NPC79469
0.8889	High Similarity	NPC24673
0.8889	High Similarity	NPC97716
0.8889	High Similarity	NPC201731
0.8889	High Similarity	NPC104406
0.8881	High Similarity	NPC196137
0.8881	High Similarity	NPC185066
0.8881	High Similarity	NPC1886
0.8881	High Similarity	NPC319752
0.8881	High Similarity	NPC178627
0.8881	High Similarity	NPC469935
0.8873	High Similarity	NPC11561
0.8873	High Similarity	NPC226636
0.8865	High Similarity	NPC241100
0.8865	High Similarity	NPC159275
0.8865	High Similarity	NPC221173
0.8857	High Similarity	NPC17848
0.8849	High Similarity	NPC471069
0.8849	High Similarity	NPC471068
0.8832	High Similarity	NPC241165
0.8832	High Similarity	NPC205797
0.8832	High Similarity	NPC291551
0.8832	High Similarity	NPC1220
0.8832	High Similarity	NPC469952
0.8832	High Similarity	NPC141822
0.8832	High Similarity	NPC54503
0.8832	High Similarity	NPC469955
0.8832	High Similarity	NPC142563
0.8832	High Similarity	NPC55147
0.8828	High Similarity	NPC161191
0.8828	High Similarity	NPC189087
0.8828	High Similarity	NPC244407
0.8828	High Similarity	NPC321623
0.8828	High Similarity	NPC266572
0.8828	High Similarity	NPC6511
0.8819	High Similarity	NPC181388
0.8819	High Similarity	NPC20488
0.8819	High Similarity	NPC67805
0.8819	High Similarity	NPC176229
0.8819	High Similarity	NPC88964
0.8819	High Similarity	NPC312973
0.8819	High Similarity	NPC142405
0.8819	High Similarity	NPC476088
0.8819	High Similarity	NPC111786
0.8819	High Similarity	NPC195621
0.8819	High Similarity	NPC83357
0.8819	High Similarity	NPC246948
0.8819	High Similarity	NPC474161
0.8819	High Similarity	NPC54577
0.8819	High Similarity	NPC470647
0.8819	High Similarity	NPC267375
0.8819	High Similarity	NPC475052
0.8819	High Similarity	NPC214774
0.8819	High Similarity	NPC301276
0.8811	High Similarity	NPC38219
0.8811	High Similarity	NPC219915
0.8806	High Similarity	NPC243688
0.8803	High Similarity	NPC156590
0.8803	High Similarity	NPC110969
0.8803	High Similarity	NPC118840
0.8803	High Similarity	NPC282300
0.8803	High Similarity	NPC147688
0.8803	High Similarity	NPC64908
0.8803	High Similarity	NPC470555
0.8803	High Similarity	NPC229916
0.8803	High Similarity	NPC205006
0.8797	High Similarity	NPC168259
0.8797	High Similarity	NPC232692
0.8797	High Similarity	NPC202594
0.8794	High Similarity	NPC55018
0.8794	High Similarity	NPC216978
0.8794	High Similarity	NPC18260
0.8794	High Similarity	NPC96565
0.8794	High Similarity	NPC301217
0.8794	High Similarity	NPC217186
0.8794	High Similarity	NPC78913
0.8794	High Similarity	NPC303633
0.8794	High Similarity	NPC220062
0.8794	High Similarity	NPC53181
0.8788	High Similarity	NPC315807
0.8786	High Similarity	NPC73078
0.8786	High Similarity	NPC319870
0.8786	High Similarity	NPC148738
0.8786	High Similarity	NPC471071
0.8786	High Similarity	NPC471070
0.8786	High Similarity	NPC471072
0.8786	High Similarity	NPC327612
0.8786	High Similarity	NPC332594
0.8767	High Similarity	NPC5173
0.8759	High Similarity	NPC110303
0.8759	High Similarity	NPC218300
0.8759	High Similarity	NPC282335
0.8759	High Similarity	NPC175159
0.8759	High Similarity	NPC283234
0.8759	High Similarity	NPC473077
0.8759	High Similarity	NPC296998
0.8759	High Similarity	NPC14001
0.8759	High Similarity	NPC19157
0.8759	High Similarity	NPC166757
0.8759	High Similarity	NPC23728
0.875	High Similarity	NPC311741
0.875	High Similarity	NPC234629
0.875	High Similarity	NPC287275
0.8741	High Similarity	NPC157212
0.8732	High Similarity	NPC475680
0.8732	High Similarity	NPC270883
0.8732	High Similarity	NPC305355
0.8732	High Similarity	NPC235239
0.8732	High Similarity	NPC261227
0.8732	High Similarity	NPC172986
0.8723	High Similarity	NPC201395
0.8722	High Similarity	NPC291899
0.8722	High Similarity	NPC73413
0.8722	High Similarity	NPC201667
0.8722	High Similarity	NPC89630
0.8714	High Similarity	NPC161196
0.8707	High Similarity	NPC474735
0.8707	High Similarity	NPC188403
0.8707	High Similarity	NPC471984
0.8705	High Similarity	NPC66705
0.8699	High Similarity	NPC296869
0.8699	High Similarity	NPC160821
0.8699	High Similarity	NPC132592
0.8696	High Similarity	NPC83535
0.8696	High Similarity	NPC31849
0.869	High Similarity	NPC124729
0.869	High Similarity	NPC220418
0.8686	High Similarity	NPC472517
0.8681	High Similarity	NPC316816
0.8681	High Similarity	NPC166138
0.8681	High Similarity	NPC478086
0.8681	High Similarity	NPC18585
0.8681	High Similarity	NPC106985
0.8681	High Similarity	NPC214166
0.8676	High Similarity	NPC134360
0.8676	High Similarity	NPC474289
0.8671	High Similarity	NPC14871
0.8662	High Similarity	NPC23257
0.8662	High Similarity	NPC473209
0.8662	High Similarity	NPC195357
0.8662	High Similarity	NPC152771
0.8662	High Similarity	NPC472343
0.8657	High Similarity	NPC244495
0.8657	High Similarity	NPC93219
0.8652	High Similarity	NPC38153
0.8652	High Similarity	NPC151946

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC71903 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	248
0.1-0.2	859
0.2-0.3	1340
0.3-0.4	2248
0.4-0.5	2270
0.5-0.6	1362
0.6-0.7	592
0.7-0.8	195
0.8-0.85	36
0.85-0.9	11
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8832	High Similarity	NPD5123	Clinical (unspecified phase)
0.8832	High Similarity	NPD5124	Phase 1
0.875	High Similarity	NPD6859	Clinical (unspecified phase)
0.8732	High Similarity	NPD3750	Approved
0.8657	High Similarity	NPD2797	Approved
0.8649	High Similarity	NPD7411	Suspended
0.8621	High Similarity	NPD4378	Clinical (unspecified phase)
0.8621	High Similarity	NPD7410	Clinical (unspecified phase)
0.8582	High Similarity	NPD3225	Approved
0.8531	High Similarity	NPD7421	Clinical (unspecified phase)
0.8511	High Similarity	NPD3748	Approved
0.8496	Intermediate Similarity	NPD422	Phase 1
0.8478	Intermediate Similarity	NPD3268	Approved
0.8421	Intermediate Similarity	NPD7768	Phase 2
0.8344	Intermediate Similarity	NPD6801	Discontinued
0.8289	Intermediate Similarity	NPD7819	Suspended
0.8289	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8264	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8264	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD5403	Approved
0.8252	Intermediate Similarity	NPD4308	Phase 3
0.8247	Intermediate Similarity	NPD7075	Discontinued
0.8219	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD1296	Phase 2
0.8214	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8207	Intermediate Similarity	NPD1549	Phase 2
0.8194	Intermediate Similarity	NPD2796	Approved
0.8176	Intermediate Similarity	NPD6799	Approved
0.8158	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7033	Discontinued
0.8125	Intermediate Similarity	NPD1510	Phase 2
0.8121	Intermediate Similarity	NPD5401	Approved
0.8117	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8116	Intermediate Similarity	NPD3267	Approved
0.8116	Intermediate Similarity	NPD3266	Approved
0.8099	Intermediate Similarity	NPD1240	Approved
0.8092	Intermediate Similarity	NPD4380	Phase 2
0.8071	Intermediate Similarity	NPD4908	Phase 1
0.8069	Intermediate Similarity	NPD1551	Phase 2
0.8069	Intermediate Similarity	NPD2935	Discontinued
0.806	Intermediate Similarity	NPD1548	Phase 1
0.8052	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1243	Approved
0.8013	Intermediate Similarity	NPD3749	Approved
0.8012	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD2799	Discontinued
0.7986	Intermediate Similarity	NPD1607	Approved
0.7986	Intermediate Similarity	NPD1203	Approved
0.7974	Intermediate Similarity	NPD6599	Discontinued
0.7972	Intermediate Similarity	NPD4307	Phase 2
0.7959	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD6798	Discontinued
0.7958	Intermediate Similarity	NPD2313	Discontinued
0.7949	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD6832	Phase 2
0.7899	Intermediate Similarity	NPD9717	Approved
0.7898	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD920	Approved
0.7885	Intermediate Similarity	NPD4288	Approved
0.7885	Intermediate Similarity	NPD5402	Approved
0.7885	Intermediate Similarity	NPD3817	Phase 2
0.7867	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD4628	Phase 3
0.7826	Intermediate Similarity	NPD1610	Phase 2
0.7821	Intermediate Similarity	NPD2801	Approved
0.7817	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD1511	Approved
0.7791	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1652	Phase 2
0.777	Intermediate Similarity	NPD1608	Approved
0.7763	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7762	Intermediate Similarity	NPD4625	Phase 3
0.7756	Intermediate Similarity	NPD1934	Approved
0.7744	Intermediate Similarity	NPD5535	Approved
0.7733	Intermediate Similarity	NPD7003	Approved
0.7733	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD1512	Approved
0.7703	Intermediate Similarity	NPD4476	Approved
0.7703	Intermediate Similarity	NPD6100	Approved
0.7703	Intermediate Similarity	NPD6099	Approved
0.7703	Intermediate Similarity	NPD4477	Approved
0.7702	Intermediate Similarity	NPD6232	Discontinued
0.7677	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD3226	Approved
0.7671	Intermediate Similarity	NPD6355	Discontinued
0.7664	Intermediate Similarity	NPD1894	Discontinued
0.7655	Intermediate Similarity	NPD6233	Phase 2
0.7647	Intermediate Similarity	NPD2534	Approved
0.7647	Intermediate Similarity	NPD2533	Approved
0.7647	Intermediate Similarity	NPD2532	Approved
0.7643	Intermediate Similarity	NPD1481	Phase 2
0.764	Intermediate Similarity	NPD6959	Discontinued
0.7595	Intermediate Similarity	NPD1465	Phase 2
0.7595	Intermediate Similarity	NPD8455	Phase 2
0.7593	Intermediate Similarity	NPD7229	Phase 3
0.759	Intermediate Similarity	NPD5953	Discontinued
0.7586	Intermediate Similarity	NPD3764	Approved
0.7582	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD7286	Phase 2
0.7571	Intermediate Similarity	NPD1535	Discovery
0.7562	Intermediate Similarity	NPD6971	Discontinued
0.7561	Intermediate Similarity	NPD7473	Discontinued
0.7554	Intermediate Similarity	NPD17	Approved
0.755	Intermediate Similarity	NPD2800	Approved
0.7545	Intermediate Similarity	NPD6559	Discontinued
0.7535	Intermediate Similarity	NPD1283	Approved
0.7533	Intermediate Similarity	NPD2346	Discontinued
0.7533	Intermediate Similarity	NPD6002	Phase 3
0.7533	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD6005	Phase 3
0.7533	Intermediate Similarity	NPD6004	Phase 3
0.7533	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD919	Approved
0.7516	Intermediate Similarity	NPD6502	Phase 2
0.75	Intermediate Similarity	NPD3882	Suspended
0.75	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6651	Approved
0.75	Intermediate Similarity	NPD6166	Phase 2
0.75	Intermediate Similarity	NPD3847	Discontinued
0.75	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6273	Approved
0.7484	Intermediate Similarity	NPD5049	Phase 3
0.7483	Intermediate Similarity	NPD4060	Phase 1
0.747	Intermediate Similarity	NPD7054	Approved
0.7469	Intermediate Similarity	NPD5494	Approved
0.7465	Intermediate Similarity	NPD4749	Approved
0.7452	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD7458	Discontinued
0.745	Intermediate Similarity	NPD7097	Phase 1
0.7448	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD1933	Approved
0.7432	Intermediate Similarity	NPD4340	Discontinued
0.7431	Intermediate Similarity	NPD2798	Approved
0.7429	Intermediate Similarity	NPD4626	Approved
0.7426	Intermediate Similarity	NPD1241	Discontinued
0.7425	Intermediate Similarity	NPD7472	Approved
0.7425	Intermediate Similarity	NPD7074	Phase 3
0.7423	Intermediate Similarity	NPD7199	Phase 2
0.7421	Intermediate Similarity	NPD37	Approved
0.7417	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD4062	Phase 3
0.741	Intermediate Similarity	NPD3818	Discontinued
0.741	Intermediate Similarity	NPD9545	Approved
0.7403	Intermediate Similarity	NPD6667	Approved
0.7403	Intermediate Similarity	NPD6666	Approved
0.7397	Intermediate Similarity	NPD7095	Approved
0.7396	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD4965	Approved
0.7391	Intermediate Similarity	NPD4966	Approved
0.7391	Intermediate Similarity	NPD4967	Phase 2
0.7381	Intermediate Similarity	NPD6797	Phase 2
0.7381	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1613	Approved
0.7355	Intermediate Similarity	NPD7213	Phase 3
0.7355	Intermediate Similarity	NPD7212	Phase 2
0.7347	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD411	Approved
0.7337	Intermediate Similarity	NPD7251	Discontinued
0.7333	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2614	Approved
0.7325	Intermediate Similarity	NPD7427	Discontinued
0.7324	Intermediate Similarity	NPD1281	Approved
0.7324	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD447	Suspended
0.731	Intermediate Similarity	NPD1019	Discontinued
0.7308	Intermediate Similarity	NPD7447	Phase 1
0.7305	Intermediate Similarity	NPD1778	Approved
0.7301	Intermediate Similarity	NPD6234	Discontinued
0.7296	Intermediate Similarity	NPD6585	Discontinued
0.7294	Intermediate Similarity	NPD7808	Phase 3
0.729	Intermediate Similarity	NPD7440	Discontinued
0.7289	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1653	Approved
0.7266	Intermediate Similarity	NPD9493	Approved
0.7255	Intermediate Similarity	NPD2424	Discontinued
0.7254	Intermediate Similarity	NPD3496	Discontinued
0.725	Intermediate Similarity	NPD5889	Approved
0.725	Intermediate Similarity	NPD5890	Approved
0.7248	Intermediate Similarity	NPD2979	Phase 3
0.7237	Intermediate Similarity	NPD5404	Approved
0.7237	Intermediate Similarity	NPD5405	Approved
0.7237	Intermediate Similarity	NPD5406	Approved
0.7237	Intermediate Similarity	NPD5408	Approved
0.7234	Intermediate Similarity	NPD5691	Approved
0.7226	Intermediate Similarity	NPD2354	Approved
0.7218	Intermediate Similarity	NPD9697	Approved
0.7202	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7177	Discontinued
0.72	Intermediate Similarity	NPD4622	Approved
0.72	Intermediate Similarity	NPD4618	Approved
0.72	Intermediate Similarity	NPD230	Phase 1
0.7193	Intermediate Similarity	NPD7549	Discontinued

Structure

NPC71903 OpenBabel07101718192D 33 36 0 0 0 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 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 -2.0000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -2.0000 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 -2.5981 -0.5000 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 -2.5981 -3.5000 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 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 27 1 0 0 0 0 16 20 1 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 33 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76329518
ChEMBL	CHEMBL2227761
ZINC

Physicochemical Properties

Molecular Weight:	448.19
ALogP:	2.2996
MLogP:	3.77
XLogP:	5.394
# Rotatable Bonds:	12
Polar Surface Area:	74.22
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	33

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