NPASS Natural Product

Natural Product: NPC471134

Natural Product ID:	NPC471134
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C34H36O11
Standard InCHIKey:	MTWMBWDRYRDAQL-MWGCXWFASA-N
Standard InCHI:	InChI=1S/C34H36O11/c1-17(2)32-26(42-28(38)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,41)29(39)30(40,16-35)25(37)23(33)27(32)43-34(44-32,45-33)21-13-9-6-10-14-21/h5-15,18-19,23,25-27,29,35,37,39-41H,1,16H2,2-4H3/t18-,19+,23-,25-,26+,27+,29+,30+,31+,32-,33-,34?/m0/s1
Canonical SMILES:	OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3OC4(O[C@]2(C2=C[C@@H](C(=O)[C@]2([C@@H]1O)O)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1
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
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	Flower buds			PMID[23558238]

Biological Activity

Activity Type	# Activity
IC50	10

Activity Type	# Activity
Cell Line	9
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	33700	nM	11170658
NPT111	Cell Line	K562	Homo sapiens	IC50	=	46880	nM	19524330
NPT2	Others	Unspecified		IC50	=	14290	nM	12617583
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	27700	nM	16539393
NPT81	Cell Line	A549	Homo sapiens	IC50	=	26950	nM	DrugMatrix in vivo data: Pathology
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	16100	nM	16180806
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	27850	nM	23398362
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	29870	nM	10560729
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	24760	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	50000	nM	18348533

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 NPC471134 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	263
0.1-0.2	918
0.2-0.3	1857
0.3-0.4	3379
0.4-0.5	6278
0.5-0.6	7733
0.6-0.7	7386
0.7-0.8	2734
0.8-0.85	177
0.85-0.9	147
0.9-0.95	14
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9675	High Similarity	NPC66193
0.9554	High Similarity	NPC40138
0.9551	High Similarity	NPC61891
0.9359	High Similarity	NPC43304
0.9359	High Similarity	NPC477188
0.9359	High Similarity	NPC477190
0.9359	High Similarity	NPC275477
0.9182	High Similarity	NPC324769
0.9182	High Similarity	NPC325732
0.9177	High Similarity	NPC322420
0.9167	High Similarity	NPC49297
0.9103	High Similarity	NPC322048
0.9103	High Similarity	NPC318447
0.9103	High Similarity	NPC181924
0.9038	High Similarity	NPC323001
0.9038	High Similarity	NPC106895
0.9038	High Similarity	NPC326235
0.8987	High Similarity	NPC323356
0.8987	High Similarity	NPC326328
0.8987	High Similarity	NPC471138
0.8987	High Similarity	NPC309991
0.8974	High Similarity	NPC472549
0.8974	High Similarity	NPC473632
0.8974	High Similarity	NPC251139
0.8974	High Similarity	NPC469730
0.8974	High Similarity	NPC132599
0.8974	High Similarity	NPC473611
0.8974	High Similarity	NPC282239
0.8924	High Similarity	NPC469399
0.8917	High Similarity	NPC154675
0.891	High Similarity	NPC471135
0.891	High Similarity	NPC146310
0.8903	High Similarity	NPC471103
0.8903	High Similarity	NPC470153
0.8903	High Similarity	NPC51602
0.8889	High Similarity	NPC477737
0.8861	High Similarity	NPC472393
0.8861	High Similarity	NPC469417
0.8854	High Similarity	NPC473670
0.8854	High Similarity	NPC228204
0.8854	High Similarity	NPC26033
0.8854	High Similarity	NPC21410
0.8846	High Similarity	NPC472548
0.8846	High Similarity	NPC477905
0.8839	High Similarity	NPC7095
0.8812	High Similarity	NPC476077
0.8805	High Similarity	NPC319404
0.8805	High Similarity	NPC471102
0.8797	High Similarity	NPC475548
0.8797	High Similarity	NPC290683
0.8797	High Similarity	NPC475638
0.8797	High Similarity	NPC217091
0.879	High Similarity	NPC472022
0.879	High Similarity	NPC472005
0.879	High Similarity	NPC256142
0.879	High Similarity	NPC304876
0.879	High Similarity	NPC237549
0.879	High Similarity	NPC265395
0.879	High Similarity	NPC257213
0.879	High Similarity	NPC473414
0.879	High Similarity	NPC242262
0.879	High Similarity	NPC472030
0.879	High Similarity	NPC1173
0.879	High Similarity	NPC158333
0.879	High Similarity	NPC249471
0.8774	High Similarity	NPC250046
0.8774	High Similarity	NPC60509
0.8774	High Similarity	NPC81698
0.8766	High Similarity	NPC240115
0.8765	High Similarity	NPC471493
0.8758	High Similarity	NPC55744
0.8742	High Similarity	NPC477735
0.8734	High Similarity	NPC112523
0.8734	High Similarity	NPC114410
0.872	High Similarity	NPC102465
0.8718	High Similarity	NPC112216
0.8718	High Similarity	NPC165260
0.8718	High Similarity	NPC254558
0.8718	High Similarity	NPC161239
0.8718	High Similarity	NPC473214
0.8718	High Similarity	NPC470245
0.8718	High Similarity	NPC198455
0.8701	High Similarity	NPC127857
0.8688	High Similarity	NPC477736
0.8679	High Similarity	NPC11410
0.8671	High Similarity	NPC133430
0.8671	High Similarity	NPC77719
0.8671	High Similarity	NPC469477
0.8667	High Similarity	NPC477473
0.8667	High Similarity	NPC477469
0.8667	High Similarity	NPC477466
0.8667	High Similarity	NPC477471
0.8655	High Similarity	NPC186746
0.8654	High Similarity	NPC476975
0.8654	High Similarity	NPC473215
0.8647	High Similarity	NPC254588
0.8642	High Similarity	NPC478124
0.8636	High Similarity	NPC34943
0.8625	High Similarity	NPC469771
0.8623	High Similarity	NPC469421
0.8616	High Similarity	NPC34066
0.8606	High Similarity	NPC469420
0.8598	High Similarity	NPC477491
0.859	High Similarity	NPC473760
0.8589	High Similarity	NPC150893
0.8589	High Similarity	NPC329960
0.8589	High Similarity	NPC295408
0.8589	High Similarity	NPC478125
0.8589	High Similarity	NPC478073
0.8581	High Similarity	NPC471107
0.8581	High Similarity	NPC472575
0.8581	High Similarity	NPC177940
0.8581	High Similarity	NPC472571
0.8581	High Similarity	NPC471104
0.8581	High Similarity	NPC171525
0.8581	High Similarity	NPC472568
0.8581	High Similarity	NPC469349
0.8581	High Similarity	NPC96903
0.8581	High Similarity	NPC200471
0.8581	High Similarity	NPC470159
0.8581	High Similarity	NPC70403
0.8581	High Similarity	NPC29704
0.8581	High Similarity	NPC471100
0.8581	High Similarity	NPC174982
0.8581	High Similarity	NPC476973
0.8581	High Similarity	NPC472572
0.8581	High Similarity	NPC470157
0.8581	High Similarity	NPC473088
0.8581	High Similarity	NPC184817
0.8581	High Similarity	NPC158663
0.8571	High Similarity	NPC95449
0.8553	High Similarity	NPC11588
0.8553	High Similarity	NPC229545
0.8553	High Similarity	NPC134685
0.8553	High Similarity	NPC248265
0.8544	High Similarity	NPC101043
0.8544	High Similarity	NPC306799
0.8526	High Similarity	NPC20255
0.8526	High Similarity	NPC48599
0.8526	High Similarity	NPC312393
0.8526	High Similarity	NPC209592
0.8516	High Similarity	NPC472569
0.8516	High Similarity	NPC57628
0.8516	High Similarity	NPC70716
0.8516	High Similarity	NPC125106
0.8516	High Similarity	NPC475759
0.8516	High Similarity	NPC11685
0.8516	High Similarity	NPC25768
0.8516	High Similarity	NPC476974
0.8516	High Similarity	NPC163719
0.8516	High Similarity	NPC241951
0.8516	High Similarity	NPC470152
0.8516	High Similarity	NPC95265
0.8516	High Similarity	NPC188865
0.8516	High Similarity	NPC472570
0.8516	High Similarity	NPC475122
0.8516	High Similarity	NPC472573
0.8516	High Similarity	NPC95810
0.8506	High Similarity	NPC192658
0.85	High Similarity	NPC155329
0.85	High Similarity	NPC259144
0.85	High Similarity	NPC469422
0.85	High Similarity	NPC5115
0.85	High Similarity	NPC114357
0.8491	Intermediate Similarity	NPC469648
0.8491	Intermediate Similarity	NPC138641
0.8491	Intermediate Similarity	NPC469647
0.8491	Intermediate Similarity	NPC283875
0.8491	Intermediate Similarity	NPC22571
0.8481	Intermediate Similarity	NPC31829
0.8481	Intermediate Similarity	NPC476173
0.8481	Intermediate Similarity	NPC469448
0.8462	Intermediate Similarity	NPC472556
0.8462	Intermediate Similarity	NPC92867
0.8462	Intermediate Similarity	NPC125882
0.8462	Intermediate Similarity	NPC311825
0.8452	Intermediate Similarity	NPC163087
0.8443	Intermediate Similarity	NPC477488
0.8443	Intermediate Similarity	NPC469419
0.8442	Intermediate Similarity	NPC266374
0.8442	Intermediate Similarity	NPC16912
0.8442	Intermediate Similarity	NPC77493
0.8442	Intermediate Similarity	NPC291599
0.8442	Intermediate Similarity	NPC27377
0.8442	Intermediate Similarity	NPC41481
0.8442	Intermediate Similarity	NPC97947
0.8442	Intermediate Similarity	NPC472576
0.8442	Intermediate Similarity	NPC87448
0.8442	Intermediate Similarity	NPC118080
0.8438	Intermediate Similarity	NPC219419
0.8428	Intermediate Similarity	NPC197037
0.8418	Intermediate Similarity	NPC471101
0.8418	Intermediate Similarity	NPC92293
0.8418	Intermediate Similarity	NPC270590
0.8418	Intermediate Similarity	NPC301556
0.8418	Intermediate Similarity	NPC266265
0.8408	Intermediate Similarity	NPC473602
0.8408	Intermediate Similarity	NPC474935
0.8405	Intermediate Similarity	NPC477623
0.8397	Intermediate Similarity	NPC470231

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471134 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	260
0.1-0.2	754
0.2-0.3	1503
0.3-0.4	2757
0.4-0.5	2444
0.5-0.6	1026
0.6-0.7	328
0.7-0.8	86
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8393	Intermediate Similarity	NPD7799	Discontinued
0.8324	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8057	Intermediate Similarity	NPD8407	Phase 2
0.7989	Intermediate Similarity	NPD8368	Discontinued
0.7978	Intermediate Similarity	NPD8361	Approved
0.7978	Intermediate Similarity	NPD8360	Approved
0.7889	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD7236	Approved
0.7877	Intermediate Similarity	NPD8435	Approved
0.7871	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD8434	Phase 2
0.7765	Intermediate Similarity	NPD8150	Discontinued
0.7758	Intermediate Similarity	NPD7239	Suspended
0.7714	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD8485	Approved
0.7487	Intermediate Similarity	NPD7699	Phase 2
0.7487	Intermediate Similarity	NPD7700	Phase 2
0.7452	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7435	Intermediate Similarity	NPD8319	Approved
0.7435	Intermediate Similarity	NPD8320	Phase 1
0.7419	Intermediate Similarity	NPD6535	Approved
0.7419	Intermediate Similarity	NPD6534	Approved
0.7403	Intermediate Similarity	NPD8312	Approved
0.7403	Intermediate Similarity	NPD8313	Approved
0.7389	Intermediate Similarity	NPD7685	Pre-registration
0.7382	Intermediate Similarity	NPD7435	Discontinued
0.7341	Intermediate Similarity	NPD7058	Phase 2
0.7341	Intermediate Similarity	NPD7057	Phase 3
0.7318	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD7075	Discontinued
0.7297	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD6190	Approved
0.7263	Intermediate Similarity	NPD3751	Discontinued
0.7263	Intermediate Similarity	NPD7228	Approved
0.7253	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD7874	Approved
0.7241	Intermediate Similarity	NPD4967	Phase 2
0.7241	Intermediate Similarity	NPD4966	Approved
0.7241	Intermediate Similarity	NPD4965	Approved
0.7225	Intermediate Similarity	NPD6779	Approved
0.7225	Intermediate Similarity	NPD6776	Approved
0.7225	Intermediate Similarity	NPD6781	Approved
0.7225	Intermediate Similarity	NPD6778	Approved
0.7225	Intermediate Similarity	NPD6782	Approved
0.7225	Intermediate Similarity	NPD6780	Approved
0.7225	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD6777	Approved
0.7202	Intermediate Similarity	NPD7697	Approved
0.7202	Intermediate Similarity	NPD7696	Phase 3
0.7202	Intermediate Similarity	NPD7698	Approved
0.72	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD8462	Phase 1
0.7168	Intermediate Similarity	NPD37	Approved
0.7167	Intermediate Similarity	NPD3818	Discontinued
0.7165	Intermediate Similarity	NPD7871	Phase 2
0.7165	Intermediate Similarity	NPD7870	Phase 2
0.7159	Intermediate Similarity	NPD6234	Discontinued
0.7158	Intermediate Similarity	NPD7808	Phase 3
0.7152	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD4380	Phase 2
0.7143	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7701	Phase 2
0.7135	Intermediate Similarity	NPD3787	Discontinued
0.7127	Intermediate Similarity	NPD5844	Phase 1
0.7126	Intermediate Similarity	NPD7819	Suspended
0.7121	Intermediate Similarity	NPD7801	Approved
0.7111	Intermediate Similarity	NPD7473	Discontinued
0.7104	Intermediate Similarity	NPD6559	Discontinued
0.7104	Intermediate Similarity	NPD7251	Discontinued
0.7088	Intermediate Similarity	NPD7074	Phase 3
0.7086	Intermediate Similarity	NPD5402	Approved
0.7069	Intermediate Similarity	NPD6801	Discontinued
0.7056	Intermediate Similarity	NPD6166	Phase 2
0.7056	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD6797	Phase 2
0.7045	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7054	Approved
0.7032	Intermediate Similarity	NPD5125	Phase 3
0.7032	Intermediate Similarity	NPD5126	Approved
0.703	Intermediate Similarity	NPD8404	Phase 2
0.7029	Intermediate Similarity	NPD5760	Phase 2
0.7029	Intermediate Similarity	NPD5761	Phase 2
0.7022	Intermediate Similarity	NPD5494	Approved
0.7011	Intermediate Similarity	NPD7240	Approved
0.7	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD7472	Approved
0.6994	Remote Similarity	NPD7458	Discontinued
0.6989	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7199	Phase 2
0.6959	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6232	Discontinued
0.6935	Remote Similarity	NPD8151	Discontinued
0.6933	Remote Similarity	NPD7961	Discontinued
0.6923	Remote Similarity	NPD4628	Phase 3
0.6914	Remote Similarity	NPD7411	Suspended
0.6911	Remote Similarity	NPD6213	Phase 3
0.6911	Remote Similarity	NPD6212	Phase 3
0.6911	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD3817	Phase 2
0.6893	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD6823	Phase 2
0.6879	Remote Similarity	NPD5403	Approved
0.6879	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3764	Approved
0.6869	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6599	Discontinued
0.6854	Remote Similarity	NPD3882	Suspended
0.6845	Remote Similarity	NPD7266	Discontinued
0.6836	Remote Similarity	NPD8455	Phase 2
0.6836	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD6765	Approved
0.6828	Remote Similarity	NPD6764	Approved
0.6816	Remote Similarity	NPD3749	Approved
0.6802	Remote Similarity	NPD6799	Approved
0.68	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.68	Remote Similarity	NPD3226	Approved
0.6796	Remote Similarity	NPD8127	Discontinued
0.6782	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7783	Phase 2
0.678	Remote Similarity	NPD1934	Approved
0.6776	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7497	Discontinued
0.6765	Remote Similarity	NPD7930	Approved
0.6763	Remote Similarity	NPD5401	Approved
0.6763	Remote Similarity	NPD2532	Approved
0.6763	Remote Similarity	NPD2533	Approved
0.6763	Remote Similarity	NPD2534	Approved
0.6753	Remote Similarity	NPD2629	Approved
0.6725	Remote Similarity	NPD8166	Discontinued
0.6724	Remote Similarity	NPD6273	Approved
0.6707	Remote Similarity	NPD7008	Discontinued
0.6703	Remote Similarity	NPD6959	Discontinued
0.6688	Remote Similarity	NPD7741	Discontinued
0.6684	Remote Similarity	NPD6784	Approved
0.6684	Remote Similarity	NPD6785	Approved
0.6667	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7319	Approved
0.6667	Remote Similarity	NPD7768	Phase 2
0.6667	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD2801	Approved
0.6647	Remote Similarity	NPD2346	Discontinued
0.6628	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD7999	Approved
0.661	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD7736	Approved
0.6603	Remote Similarity	NPD4198	Discontinued
0.6601	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.66	Remote Similarity	NPD7680	Approved
0.6571	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD1465	Phase 2
0.655	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD230	Phase 1
0.6541	Remote Similarity	NPD8515	Approved
0.6541	Remote Similarity	NPD8516	Approved
0.6541	Remote Similarity	NPD8517	Approved
0.6541	Remote Similarity	NPD8513	Phase 3
0.6538	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD2799	Discontinued
0.6524	Remote Similarity	NPD6085	Phase 2
0.6524	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD1549	Phase 2
0.6495	Remote Similarity	NPD8059	Phase 3
0.6495	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD5408	Approved
0.6491	Remote Similarity	NPD5404	Approved
0.6491	Remote Similarity	NPD2935	Discontinued
0.6491	Remote Similarity	NPD5405	Approved
0.6491	Remote Similarity	NPD5406	Approved
0.6481	Remote Similarity	NPD7507	Approved
0.648	Remote Similarity	NPD7028	Phase 2
0.6471	Remote Similarity	NPD7097	Phase 1
0.6457	Remote Similarity	NPD3300	Phase 2
0.6453	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD5762	Approved
0.6453	Remote Similarity	NPD5763	Approved
0.6453	Remote Similarity	NPD6004	Phase 3
0.6453	Remote Similarity	NPD6005	Phase 3
0.6453	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD6002	Phase 3
0.645	Remote Similarity	NPD6355	Discontinued
0.6441	Remote Similarity	NPD1512	Approved
0.6437	Remote Similarity	NPD3750	Approved
0.6437	Remote Similarity	NPD2575	Approved
0.6433	Remote Similarity	NPD7033	Discontinued
0.6433	Remote Similarity	NPD5951	Approved
0.6433	Remote Similarity	NPD1509	Clinical (unspecified phase)

Structure

NPC471134 OpenBabel07101718252D 45 51 0 0 1 0 0 0 0 0999 V2000 2.5680 -1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -3.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 -2.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 1.6829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1220 0.2571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2038 -0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -1.1568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8339 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -1.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9384 -0.2142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1220 -1.6282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3875 -0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 -0.6855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3504 -1.5348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3504 0.1638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9384 -1.1568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6943 -0.2142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6004 -0.4093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3684 -2.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 1.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -1.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 -0.9521 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 17 2 0 0 0 0 2 17 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 30 1 0 0 0 0 16 35 1 0 0 0 0 18 3 1 1 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 19 33 1 6 0 0 0 20 28 1 0 0 0 0 21 34 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 6 0 0 0 24 31 1 0 0 0 0 24 36 2 0 0 0 0 25 30 1 6 0 0 0 25 37 1 0 0 0 0 26 32 1 1 0 0 0 26 42 1 0 0 0 0 27 32 1 1 0 0 0 27 43 1 0 0 0 0 28 38 2 0 0 0 0 28 42 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 1 0 0 0 31 41 1 1 0 0 0 32 17 1 6 0 0 0 32 44 1 0 0 0 0 33 22 1 6 0 0 0 33 45 1 0 0 0 0 34 43 1 0 0 0 0 34 44 1 0 0 0 0 34 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71600979
ChEMBL	CHEMBL2376808
ZINC

Physicochemical Properties

Molecular Weight:	620.23
ALogP:	-2.1107
MLogP:	3.99
XLogP:	4.48
# Rotatable Bonds:	14
Polar Surface Area:	172.21
# H-Bond Aceptor:	11
# H-Bond Donor:	5
# Rings:	7
# Heavy Atoms:	45

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