NPASS Natural Product

Natural Product: NPC223427

Natural Product ID:	NPC223427
Common Name:	Daibucarboline A
IUPAC Name:	1-[(4-hydroxyphenyl)methyl]-3-methoxy-9H-pyrido[3,4-b]indol-6-ol
Synonyms:	daibucarboline A
Molecular Formula:	C19H16N2O3
Standard InCHIKey:	JKRLKWREOILLPH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H16N2O3/c1-24-18-10-15-14-9-13(23)6-7-16(14)21-19(15)17(20-18)8-11-2-4-12(22)5-3-11/h2-7,9-10,21-23H,8H2,1H3
Canonical SMILES:	COc1nc(Cc2ccc(cc2)O)c2c(c1)c1cc(O)ccc1[nH]2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO23777	Delphinium occidentale	Species	Ranunculaceae	Eukaryota		UNPD*
NPO20561	Allantophomopsis lycopodina	Species	Phacidiaceae	Eukaryota		UNPD*
NPO24122	Nematochrysopsis roscoffensis	NA	NA	NA		UNPD*
NPO23270	Neolitsea daibuensis	Species	Lauraceae	Eukaryota	Root	PMID[22148193]
NPO24037	Cabucala erythrocarpa	Species	Apocynaceae	Eukaryota		UNPD*
NPO22671	Adenothamnus validus	Species	Asteraceae	Eukaryota		UNPD*
NPO24318	Azospirillum halopraeferens	Species	Rhodospirillaceae	Bacteria		UNPD*
NPO28179	Cynops ensicauda	Species	Salamandridae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	IC50	=	18410	nM	22148193
NPT113	Cell Line	RAW264.7	Mus musculus	CC50	=	94800	nM	22148193

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 NPC223427 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	386
0.1-0.2	1955
0.2-0.3	10346
0.3-0.4	2806
0.4-0.5	10691
0.5-0.6	2916
0.6-0.7	1250
0.7-0.8	447
0.8-0.85	78
0.85-0.9	14
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8794	High Similarity	NPC213530
0.8794	High Similarity	NPC193267
0.8789	High Similarity	NPC176538
0.8711	High Similarity	NPC193777
0.8705	High Similarity	NPC475070
0.8698	High Similarity	NPC135887
0.8698	High Similarity	NPC199277
0.8663	High Similarity	NPC280272
0.8654	High Similarity	NPC295228
0.8632	High Similarity	NPC70956
0.8632	High Similarity	NPC243834
0.8587	High Similarity	NPC176127
0.8579	High Similarity	NPC5145
0.8526	High Similarity	NPC131017
0.8492	Intermediate Similarity	NPC48353
0.8485	Intermediate Similarity	NPC167860
0.8485	Intermediate Similarity	NPC123976
0.8462	Intermediate Similarity	NPC162484
0.8454	Intermediate Similarity	NPC232727
0.845	Intermediate Similarity	NPC266931
0.8424	Intermediate Similarity	NPC88363
0.841	Intermediate Similarity	NPC291535
0.841	Intermediate Similarity	NPC475085
0.841	Intermediate Similarity	NPC475112
0.8402	Intermediate Similarity	NPC329793
0.8402	Intermediate Similarity	NPC249040
0.8377	Intermediate Similarity	NPC307963
0.8358	Intermediate Similarity	NPC469592
0.8358	Intermediate Similarity	NPC471080
0.8351	Intermediate Similarity	NPC18487
0.835	Intermediate Similarity	NPC208284
0.8333	Intermediate Similarity	NPC473179
0.8325	Intermediate Similarity	NPC285558
0.8325	Intermediate Similarity	NPC324149
0.8325	Intermediate Similarity	NPC99666
0.829	Intermediate Similarity	NPC251090
0.8278	Intermediate Similarity	NPC252251
0.8267	Intermediate Similarity	NPC478074
0.8263	Intermediate Similarity	NPC128751
0.8263	Intermediate Similarity	NPC246700
0.8256	Intermediate Similarity	NPC128823
0.8247	Intermediate Similarity	NPC153042
0.8245	Intermediate Similarity	NPC84478
0.8235	Intermediate Similarity	NPC476041
0.8235	Intermediate Similarity	NPC304926
0.822	Intermediate Similarity	NPC469497
0.822	Intermediate Similarity	NPC76748
0.822	Intermediate Similarity	NPC106833
0.8214	Intermediate Similarity	NPC329747
0.8209	Intermediate Similarity	NPC471304
0.8205	Intermediate Similarity	NPC72211
0.82	Intermediate Similarity	NPC475910
0.8199	Intermediate Similarity	NPC477531
0.8195	Intermediate Similarity	NPC469594
0.8191	Intermediate Similarity	NPC476106
0.8186	Intermediate Similarity	NPC470799
0.8186	Intermediate Similarity	NPC8022
0.8182	Intermediate Similarity	NPC245816
0.8182	Intermediate Similarity	NPC476138
0.8177	Intermediate Similarity	NPC92111
0.8168	Intermediate Similarity	NPC296527
0.8164	Intermediate Similarity	NPC60621
0.8164	Intermediate Similarity	NPC477532
0.8164	Intermediate Similarity	NPC310118
0.8159	Intermediate Similarity	NPC201697
0.8152	Intermediate Similarity	NPC209174
0.8143	Intermediate Similarity	NPC473185
0.8141	Intermediate Similarity	NPC470500
0.8128	Intermediate Similarity	NPC316981
0.8119	Intermediate Similarity	NPC199667
0.8116	Intermediate Similarity	NPC86078
0.8116	Intermediate Similarity	NPC132642
0.8105	Intermediate Similarity	NPC94943
0.8103	Intermediate Similarity	NPC70259
0.81	Intermediate Similarity	NPC472111
0.8073	Intermediate Similarity	NPC242928
0.8069	Intermediate Similarity	NPC476116
0.8069	Intermediate Similarity	NPC473181
0.8065	Intermediate Similarity	NPC312872
0.8053	Intermediate Similarity	NPC190007
0.8051	Intermediate Similarity	NPC43787
0.8051	Intermediate Similarity	NPC205934
0.8042	Intermediate Similarity	NPC314394
0.8039	Intermediate Similarity	NPC94157
0.8039	Intermediate Similarity	NPC26679
0.8032	Intermediate Similarity	NPC72980
0.803	Intermediate Similarity	NPC19872
0.8021	Intermediate Similarity	NPC66083
0.802	Intermediate Similarity	NPC82548
0.8011	Intermediate Similarity	NPC474409
0.801	Intermediate Similarity	NPC314002
0.8	Intermediate Similarity	NPC212535
0.7991	Intermediate Similarity	NPC469554
0.799	Intermediate Similarity	NPC267423
0.798	Intermediate Similarity	NPC185782
0.798	Intermediate Similarity	NPC209769
0.798	Intermediate Similarity	NPC476167
0.7972	Intermediate Similarity	NPC110151
0.7969	Intermediate Similarity	NPC171171
0.7958	Intermediate Similarity	NPC204717
0.7951	Intermediate Similarity	NPC294620
0.7949	Intermediate Similarity	NPC114335
0.7949	Intermediate Similarity	NPC280964
0.7949	Intermediate Similarity	NPC141915
0.7947	Intermediate Similarity	NPC474798
0.7941	Intermediate Similarity	NPC11464
0.7933	Intermediate Similarity	NPC96321
0.7929	Intermediate Similarity	NPC192315
0.7925	Intermediate Similarity	NPC227908
0.7921	Intermediate Similarity	NPC45190
0.7921	Intermediate Similarity	NPC300156
0.791	Intermediate Similarity	NPC476098
0.7907	Intermediate Similarity	NPC101543
0.7906	Intermediate Similarity	NPC220765
0.79	Intermediate Similarity	NPC476044
0.7892	Intermediate Similarity	NPC469589
0.7879	Intermediate Similarity	NPC77555
0.7876	Intermediate Similarity	NPC204385
0.787	Intermediate Similarity	NPC473182
0.7864	Intermediate Similarity	NPC473180
0.7857	Intermediate Similarity	NPC323969
0.7857	Intermediate Similarity	NPC26850
0.7853	Intermediate Similarity	NPC206201
0.785	Intermediate Similarity	NPC314954
0.785	Intermediate Similarity	NPC315957
0.7848	Intermediate Similarity	NPC63971
0.7848	Intermediate Similarity	NPC91868
0.7844	Intermediate Similarity	NPC473183
0.7843	Intermediate Similarity	NPC470931
0.7837	Intermediate Similarity	NPC469928
0.7837	Intermediate Similarity	NPC170114
0.7833	Intermediate Similarity	NPC475841
0.7833	Intermediate Similarity	NPC474145
0.7826	Intermediate Similarity	NPC476287
0.7816	Intermediate Similarity	NPC87413
0.7804	Intermediate Similarity	NPC470126
0.7804	Intermediate Similarity	NPC157931
0.7799	Intermediate Similarity	NPC305984
0.7794	Intermediate Similarity	NPC321428
0.7789	Intermediate Similarity	NPC283152
0.7789	Intermediate Similarity	NPC474188
0.7788	Intermediate Similarity	NPC470549
0.7783	Intermediate Similarity	NPC470930
0.7778	Intermediate Similarity	NPC276517
0.7773	Intermediate Similarity	NPC150239
0.7772	Intermediate Similarity	NPC62069
0.7772	Intermediate Similarity	NPC211813
0.7767	Intermediate Similarity	NPC253580
0.7762	Intermediate Similarity	NPC303658
0.7757	Intermediate Similarity	NPC202503
0.7752	Intermediate Similarity	NPC277351
0.7752	Intermediate Similarity	NPC473184
0.7746	Intermediate Similarity	NPC122436
0.7744	Intermediate Similarity	NPC46580
0.7742	Intermediate Similarity	NPC474192
0.7742	Intermediate Similarity	NPC475720
0.7734	Intermediate Similarity	NPC475774
0.7727	Intermediate Similarity	NPC11408
0.7727	Intermediate Similarity	NPC101350
0.7721	Intermediate Similarity	NPC6215
0.7718	Intermediate Similarity	NPC174758
0.7717	Intermediate Similarity	NPC473187
0.7707	Intermediate Similarity	NPC270918
0.7696	Intermediate Similarity	NPC184964
0.7692	Intermediate Similarity	NPC26872
0.7689	Intermediate Similarity	NPC472099
0.7689	Intermediate Similarity	NPC477533
0.7682	Intermediate Similarity	NPC6786
0.7682	Intermediate Similarity	NPC235685
0.7678	Intermediate Similarity	NPC46561
0.7678	Intermediate Similarity	NPC473041
0.7678	Intermediate Similarity	NPC247803
0.767	Intermediate Similarity	NPC39679
0.767	Intermediate Similarity	NPC476465
0.7667	Intermediate Similarity	NPC148183
0.7667	Intermediate Similarity	NPC152768
0.7667	Intermediate Similarity	NPC322064
0.7661	Intermediate Similarity	NPC207686
0.7658	Intermediate Similarity	NPC217554
0.7653	Intermediate Similarity	NPC280799
0.7644	Intermediate Similarity	NPC288943
0.7644	Intermediate Similarity	NPC9894
0.7641	Intermediate Similarity	NPC42591
0.7641	Intermediate Similarity	NPC473189
0.7638	Intermediate Similarity	NPC475190
0.763	Intermediate Similarity	NPC314552
0.7628	Intermediate Similarity	NPC179287
0.7621	Intermediate Similarity	NPC249583
0.7621	Intermediate Similarity	NPC4687
0.7615	Intermediate Similarity	NPC475253
0.7612	Intermediate Similarity	NPC156704
0.7612	Intermediate Similarity	NPC267928
0.7608	Intermediate Similarity	NPC472098
0.7602	Intermediate Similarity	NPC314573
0.7594	Intermediate Similarity	NPC184408
0.7593	Intermediate Similarity	NPC60006
0.7588	Intermediate Similarity	NPC133140
0.7588	Intermediate Similarity	NPC195268
0.7586	Intermediate Similarity	NPC234197
0.7586	Intermediate Similarity	NPC121772

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC223427 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	678
0.2-0.3	1038
0.3-0.4	1021
0.4-0.5	2484
0.5-0.6	2449
0.6-0.7	983
0.7-0.8	248
0.8-0.85	10
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8763	High Similarity	NPD5658	Approved
0.8542	High Similarity	NPD4118	Clinical (unspecified phase)
0.852	High Similarity	NPD7222	Phase 2
0.8429	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.8377	Intermediate Similarity	NPD1038	Approved
0.8333	Intermediate Similarity	NPD7452	Approved
0.8333	Intermediate Similarity	NPD7453	Approved
0.8276	Intermediate Similarity	NPD5612	Discontinued
0.8191	Intermediate Similarity	NPD5530	Phase 1
0.8187	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.8105	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.8093	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.8032	Intermediate Similarity	NPD3920	Phase 2
0.799	Intermediate Similarity	NPD4502	Phase 2
0.796	Intermediate Similarity	NPD4795	Phase 2
0.7959	Intermediate Similarity	NPD4418	Discontinued
0.7959	Intermediate Similarity	NPD6491	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD5083	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD4204	Approved
0.7947	Intermediate Similarity	NPD4203	Approved
0.7921	Intermediate Similarity	NPD3003	Approved
0.7879	Intermediate Similarity	NPD7948	Phase 1
0.785	Intermediate Similarity	NPD1740	Approved
0.785	Intermediate Similarity	NPD1739	Approved
0.781	Intermediate Similarity	NPD7194	Discontinued
0.78	Intermediate Similarity	NPD8395	Approved
0.78	Intermediate Similarity	NPD8396	Approved
0.7793	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7788	Intermediate Similarity	NPD7558	Phase 2
0.7788	Intermediate Similarity	NPD5903	Approved
0.7788	Intermediate Similarity	NPD5902	Approved
0.7783	Intermediate Similarity	NPD7221	Approved
0.7783	Intermediate Similarity	NPD7219	Approved
0.7773	Intermediate Similarity	NPD5930	Phase 3
0.7742	Intermediate Similarity	NPD4885	Approved
0.7732	Intermediate Similarity	NPD2762	Phase 2
0.7711	Intermediate Similarity	NPD3825	Phase 3
0.77	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7689	Intermediate Similarity	NPD6242	Discontinued
0.7688	Intermediate Similarity	NPD6590	Discontinued
0.7685	Intermediate Similarity	NPD5559	Phase 2
0.767	Intermediate Similarity	NPD2187	Approved
0.767	Intermediate Similarity	NPD2189	Approved
0.7659	Intermediate Similarity	NPD8403	Phase 1
0.7635	Intermediate Similarity	NPD4511	Phase 1
0.763	Intermediate Similarity	NPD5164	Discontinued
0.763	Intermediate Similarity	NPD3440	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7626	Intermediate Similarity	NPD5913	Phase 3
0.7626	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD1768	Approved
0.7612	Intermediate Similarity	NPD6769	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD5669	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD3924	Approved
0.7588	Intermediate Similarity	NPD3921	Approved
0.7588	Intermediate Similarity	NPD3923	Approved
0.7588	Intermediate Similarity	NPD3922	Approved
0.7583	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7577	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD1322	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD5512	Phase 3
0.7559	Intermediate Similarity	NPD3875	Discontinued
0.7545	Intermediate Similarity	NPD6494	Phase 2
0.7537	Intermediate Similarity	NPD2176	Approved
0.7537	Intermediate Similarity	NPD2175	Phase 3
0.7537	Intermediate Similarity	NPD2177	Approved
0.7535	Intermediate Similarity	NPD1954	Phase 1
0.7525	Intermediate Similarity	NPD5003	Discontinued
0.7524	Intermediate Similarity	NPD4122	Approved
0.7524	Intermediate Similarity	NPD4034	Approved
0.7524	Intermediate Similarity	NPD31	Approved
0.7524	Intermediate Similarity	NPD4038	Approved
0.7524	Intermediate Similarity	NPD32	Approved
0.7524	Intermediate Similarity	NPD4039	Approved
0.7524	Intermediate Similarity	NPD4035	Approved
0.7524	Intermediate Similarity	NPD4036	Approved
0.7524	Intermediate Similarity	NPD4033	Approved
0.7524	Intermediate Similarity	NPD2794	Discontinued
0.7524	Intermediate Similarity	NPD4037	Approved
0.7513	Intermediate Similarity	NPD6159	Phase 2
0.7512	Intermediate Similarity	NPD6251	Discontinued
0.7512	Intermediate Similarity	NPD3810	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD6985	Discontinued
0.7488	Intermediate Similarity	NPD4305	Clinical (unspecified phase)
0.7476	Intermediate Similarity	NPD5416	Discontinued
0.7476	Intermediate Similarity	NPD5936	Approved
0.7476	Intermediate Similarity	NPD6991	Approved
0.7476	Intermediate Similarity	NPD5939	Approved
0.7467	Intermediate Similarity	NPD6503	Clinical (unspecified phase)
0.7454	Intermediate Similarity	NPD6736	Discontinued
0.7452	Intermediate Similarity	NPD6290	Phase 2
0.7452	Intermediate Similarity	NPD5429	Discontinued
0.7451	Intermediate Similarity	NPD3814	Phase 1
0.7435	Intermediate Similarity	NPD1326	Approved
0.7435	Intermediate Similarity	NPD1325	Approved
0.743	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD484	Approved
0.7409	Intermediate Similarity	NPD6492	Phase 2
0.7393	Intermediate Similarity	NPD5066	Phase 2
0.7393	Intermediate Similarity	NPD5067	Phase 2
0.7393	Intermediate Similarity	NPD6220	Phase 3
0.7389	Intermediate Similarity	NPD6473	Phase 1
0.7385	Intermediate Similarity	NPD6246	Approved
0.7378	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7373	Intermediate Similarity	NPD6160	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD1392	Approved
0.7361	Intermediate Similarity	NPD5070	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD5522	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD7068	Approved
0.7357	Intermediate Similarity	NPD7067	Approved
0.7353	Intermediate Similarity	NPD6988	Phase 1
0.7351	Intermediate Similarity	NPD6476	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD6158	Phase 2
0.7348	Intermediate Similarity	NPD5482	Discontinued
0.7337	Intermediate Similarity	NPD5256	Discontinued
0.7336	Intermediate Similarity	NPD6147	Clinical (unspecified phase)
0.7336	Intermediate Similarity	NPD8358	Approved
0.7333	Intermediate Similarity	NPD7672	Approved
0.7333	Intermediate Similarity	NPD7671	Approved
0.733	Intermediate Similarity	NPD7589	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD8512	Phase 3
0.7327	Intermediate Similarity	NPD6569	Phase 2
0.7321	Intermediate Similarity	NPD6150	Discontinued
0.732	Intermediate Similarity	NPD5065	Approved
0.7315	Intermediate Similarity	NPD3258	Approved
0.7311	Intermediate Similarity	NPD949	Phase 1
0.7309	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7304	Intermediate Similarity	NPD6550	Discontinued
0.7304	Intermediate Similarity	NPD4558	Phase 2
0.7301	Intermediate Similarity	NPD8016	Phase 3
0.7301	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.73	Intermediate Similarity	NPD2383	Phase 1
0.73	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD8442	Discontinued
0.7294	Intermediate Similarity	NPD1856	Discontinued
0.7292	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4897	Phase 2
0.729	Intermediate Similarity	NPD6140	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD7710	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD3815	Phase 1
0.7277	Intermediate Similarity	NPD3816	Phase 1
0.7273	Intermediate Similarity	NPD7603	Discontinued
0.7273	Intermediate Similarity	NPD6243	Phase 3
0.7273	Intermediate Similarity	NPD6244	Phase 3
0.7269	Intermediate Similarity	NPD3354	Phase 2
0.7269	Intermediate Similarity	NPD8109	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD1305	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD1684	Approved
0.7263	Intermediate Similarity	NPD1685	Approved
0.7256	Intermediate Similarity	NPD7112	Discontinued
0.7243	Intermediate Similarity	NPD7571	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD3963	Phase 1
0.7238	Intermediate Similarity	NPD3842	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD4080	Discontinued
0.723	Intermediate Similarity	NPD4131	Phase 3
0.7222	Intermediate Similarity	NPD3037	Phase 1
0.7217	Intermediate Similarity	NPD5488	Discontinued
0.7216	Intermediate Similarity	NPD5680	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD6634	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD6633	Phase 2
0.7198	Intermediate Similarity	NPD4548	Discontinued
0.7189	Intermediate Similarity	NPD5632	Approved
0.7189	Intermediate Similarity	NPD7395	Discontinued
0.7184	Intermediate Similarity	NPD2952	Discontinued
0.7177	Intermediate Similarity	NPD6208	Discontinued
0.7175	Intermediate Similarity	NPD6968	Phase 2
0.7175	Intermediate Similarity	NPD6969	Phase 2
0.7172	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD2916	Discontinued
0.7166	Intermediate Similarity	NPD2882	Phase 1
0.7149	Intermediate Similarity	NPD7025	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2564	Approved
0.7143	Intermediate Similarity	NPD2565	Phase 2
0.7143	Intermediate Similarity	NPD2410	Phase 2
0.7143	Intermediate Similarity	NPD3342	Phase 2
0.7137	Intermediate Similarity	NPD6742	Phase 2
0.7137	Intermediate Similarity	NPD6743	Phase 2
0.7136	Intermediate Similarity	NPD7867	Phase 1
0.7135	Intermediate Similarity	NPD5138	Approved
0.7135	Intermediate Similarity	NPD5140	Approved
0.713	Intermediate Similarity	NPD3257	Approved
0.713	Intermediate Similarity	NPD7555	Discontinued
0.7128	Intermediate Similarity	NPD4083	Discontinued
0.7125	Intermediate Similarity	NPD3343	Phase 3
0.7124	Intermediate Similarity	NPD6963	Approved
0.7124	Intermediate Similarity	NPD6760	Discontinued
0.7124	Intermediate Similarity	NPD6964	Approved
0.7124	Intermediate Similarity	NPD2951	Discontinued
0.7122	Intermediate Similarity	NPD802	Phase 2
0.7116	Intermediate Similarity	NPD6202	Discontinued
0.7116	Intermediate Similarity	NPD3330	Phase 1
0.7114	Intermediate Similarity	NPD4889	Approved
0.7111	Intermediate Similarity	NPD7796	Approved
0.7111	Intermediate Similarity	NPD7797	Approved
0.7109	Intermediate Similarity	NPD3397	Phase 2
0.7105	Intermediate Similarity	NPD7729	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD1592	Phase 3
0.7101	Intermediate Similarity	NPD6531	Approved

Structure

CID223427 OpenBabel06191716022D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.9677 3.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 3.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 2.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 2.4315 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 -4.8318 3.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -1.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 3.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	56649389
ChEMBL	CHEMBL1927942
ZINC

Physicochemical Properties

Molecular Weight:	320.12
ALogP:	-1.0716
MLogP:	3
XLogP:	3.097
# Rotatable Bonds:	6
Polar Surface Area:	78.37
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	24

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