NPASS Natural Product

Natural Product: NPC49297

Natural Product ID:	NPC49297
Common Name:	Gniditrin
IUPAC Name:
Synonyms:	Gniditrin
Molecular Formula:	C37H42O10
Standard InCHIKey:	NEIGQRKMHFDLTK-FLWUMMFCSA-N
Standard InCHI:	InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31?,32-,33+,34-,35?,36?,37?/m1/s1
Canonical SMILES:	CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)C23OC4(OC1(C(=C)C)C([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO2035	Daphne aurantiaca	Species	Thymelaeaceae	Eukaryota	PMID[20192236]
NPO4035	Daphne odora	Species	Thymelaeaceae	Eukaryota	HerDing*
NPO4035	Daphne odora	Species	Thymelaeaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
EC50	2
IC50	1

Activity Type	# Activity
Cell Line	1
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	30	nM	20192236
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	74	nM	22148316
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	133	nM	22148316

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 NPC49297 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	242
0.1-0.2	878
0.2-0.3	1845
0.3-0.4	3359
0.4-0.5	5995
0.5-0.6	8318
0.6-0.7	8649
0.7-0.8	1331
0.8-0.85	216
0.85-0.9	41
0.9-0.95	8
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC181924
0.98	High Similarity	NPC275477
0.98	High Similarity	NPC477190
0.98	High Similarity	NPC477188
0.98	High Similarity	NPC43304
0.9728	High Similarity	NPC146310
0.9608	High Similarity	NPC61891
0.9477	High Similarity	NPC66193
0.9477	High Similarity	NPC322420
0.9467	High Similarity	NPC154675
0.9359	High Similarity	NPC40138
0.9272	High Similarity	NPC251139
0.9231	High Similarity	NPC324769
0.9231	High Similarity	NPC325732
0.9167	High Similarity	NPC471134
0.8961	High Similarity	NPC475548
0.8961	High Similarity	NPC475638
0.8961	High Similarity	NPC290683
0.8839	High Similarity	NPC11410
0.8831	High Similarity	NPC471135
0.8808	High Similarity	NPC477737
0.8795	High Similarity	NPC254588
0.879	High Similarity	NPC471138
0.879	High Similarity	NPC326328
0.879	High Similarity	NPC309991
0.879	High Similarity	NPC323356
0.8701	High Similarity	NPC471103
0.8701	High Similarity	NPC62792
0.8701	High Similarity	NPC51602
0.8675	High Similarity	NPC471139
0.8662	High Similarity	NPC322048
0.8662	High Similarity	NPC318447
0.8645	High Similarity	NPC138641
0.8645	High Similarity	NPC469647
0.8645	High Similarity	NPC283875
0.8645	High Similarity	NPC469648
0.8645	High Similarity	NPC22571
0.8599	High Similarity	NPC323001
0.8599	High Similarity	NPC326235
0.8599	High Similarity	NPC106895
0.859	High Similarity	NPC133430
0.859	High Similarity	NPC469477
0.8581	High Similarity	NPC478123
0.8581	High Similarity	NPC298072
0.858	High Similarity	NPC186746
0.8562	High Similarity	NPC478124
0.8544	High Similarity	NPC477735
0.8535	High Similarity	NPC282239
0.8535	High Similarity	NPC21410
0.8535	High Similarity	NPC473670
0.8535	High Similarity	NPC472549
0.8526	High Similarity	NPC233581
0.8526	High Similarity	NPC145649
0.8519	High Similarity	NPC477491
0.8516	High Similarity	NPC7095
0.8509	High Similarity	NPC478073
0.8497	Intermediate Similarity	NPC301946
0.8497	Intermediate Similarity	NPC277053
0.8497	Intermediate Similarity	NPC127857
0.8491	Intermediate Similarity	NPC469399
0.8491	Intermediate Similarity	NPC477736
0.8477	Intermediate Similarity	NPC325078
0.8462	Intermediate Similarity	NPC472398
0.8457	Intermediate Similarity	NPC471493
0.8452	Intermediate Similarity	NPC81698
0.8452	Intermediate Similarity	NPC60509
0.8452	Intermediate Similarity	NPC250046
0.8447	Intermediate Similarity	NPC55744
0.8431	Intermediate Similarity	NPC80895
0.8431	Intermediate Similarity	NPC471912
0.8428	Intermediate Similarity	NPC469417
0.8428	Intermediate Similarity	NPC472393
0.8418	Intermediate Similarity	NPC26033
0.8418	Intermediate Similarity	NPC228204
0.8415	Intermediate Similarity	NPC102465
0.8408	Intermediate Similarity	NPC477905
0.8408	Intermediate Similarity	NPC472548
0.8397	Intermediate Similarity	NPC476173
0.8397	Intermediate Similarity	NPC198455
0.8397	Intermediate Similarity	NPC165260
0.8397	Intermediate Similarity	NPC112216
0.8397	Intermediate Similarity	NPC161239
0.8395	Intermediate Similarity	NPC478125
0.8387	Intermediate Similarity	NPC132652
0.8377	Intermediate Similarity	NPC471100
0.8377	Intermediate Similarity	NPC471107
0.8375	Intermediate Similarity	NPC319404
0.8375	Intermediate Similarity	NPC471102
0.8365	Intermediate Similarity	NPC217091
0.8364	Intermediate Similarity	NPC477488
0.8355	Intermediate Similarity	NPC77493
0.8354	Intermediate Similarity	NPC229545
0.8354	Intermediate Similarity	NPC134685
0.8354	Intermediate Similarity	NPC472030
0.8354	Intermediate Similarity	NPC237549
0.8354	Intermediate Similarity	NPC257213
0.8354	Intermediate Similarity	NPC256142
0.8354	Intermediate Similarity	NPC249471
0.8354	Intermediate Similarity	NPC219419
0.8354	Intermediate Similarity	NPC304876
0.8354	Intermediate Similarity	NPC472005
0.8354	Intermediate Similarity	NPC473414
0.8354	Intermediate Similarity	NPC265395
0.8354	Intermediate Similarity	NPC158333
0.8354	Intermediate Similarity	NPC11588
0.8354	Intermediate Similarity	NPC472022
0.8354	Intermediate Similarity	NPC242262
0.8354	Intermediate Similarity	NPC248265
0.8354	Intermediate Similarity	NPC1173
0.8344	Intermediate Similarity	NPC470153
0.8323	Intermediate Similarity	NPC240115
0.8323	Intermediate Similarity	NPC312393
0.8302	Intermediate Similarity	NPC259144
0.8302	Intermediate Similarity	NPC473611
0.8302	Intermediate Similarity	NPC469730
0.8302	Intermediate Similarity	NPC114410
0.8302	Intermediate Similarity	NPC112523
0.8302	Intermediate Similarity	NPC132599
0.8302	Intermediate Similarity	NPC5115
0.8302	Intermediate Similarity	NPC473632
0.8302	Intermediate Similarity	NPC114357
0.8302	Intermediate Similarity	NPC155329
0.8301	Intermediate Similarity	NPC140021
0.8299	Intermediate Similarity	NPC182266
0.8299	Intermediate Similarity	NPC471137
0.8299	Intermediate Similarity	NPC471136
0.8299	Intermediate Similarity	NPC473548
0.8299	Intermediate Similarity	NPC223356
0.8299	Intermediate Similarity	NPC475154
0.8299	Intermediate Similarity	NPC100017
0.8299	Intermediate Similarity	NPC475500
0.8282	Intermediate Similarity	NPC150893
0.8282	Intermediate Similarity	NPC295408
0.8282	Intermediate Similarity	NPC329960
0.828	Intermediate Similarity	NPC254558
0.828	Intermediate Similarity	NPC91730
0.828	Intermediate Similarity	NPC473214
0.828	Intermediate Similarity	NPC470245
0.8253	Intermediate Similarity	NPC477471
0.8253	Intermediate Similarity	NPC477473
0.8253	Intermediate Similarity	NPC477469
0.8253	Intermediate Similarity	NPC477466
0.825	Intermediate Similarity	NPC70344
0.8247	Intermediate Similarity	NPC95449
0.8247	Intermediate Similarity	NPC477894
0.8246	Intermediate Similarity	NPC93685
0.8246	Intermediate Similarity	NPC108191
0.8239	Intermediate Similarity	NPC77719
0.8235	Intermediate Similarity	NPC27377
0.8235	Intermediate Similarity	NPC472576
0.8235	Intermediate Similarity	NPC97947
0.8235	Intermediate Similarity	NPC41481
0.8235	Intermediate Similarity	NPC16912
0.8235	Intermediate Similarity	NPC118080
0.8235	Intermediate Similarity	NPC291599
0.8235	Intermediate Similarity	NPC87448
0.8228	Intermediate Similarity	NPC101043
0.8228	Intermediate Similarity	NPC197037
0.8228	Intermediate Similarity	NPC469415
0.8228	Intermediate Similarity	NPC306799
0.8221	Intermediate Similarity	NPC475536
0.8221	Intermediate Similarity	NPC165234
0.8217	Intermediate Similarity	NPC476975
0.8217	Intermediate Similarity	NPC473215
0.8214	Intermediate Similarity	NPC469421
0.8205	Intermediate Similarity	NPC469513
0.8199	Intermediate Similarity	NPC469771
0.8194	Intermediate Similarity	NPC34943
0.8193	Intermediate Similarity	NPC469420
0.8188	Intermediate Similarity	NPC68282
0.8187	Intermediate Similarity	NPC471176
0.8187	Intermediate Similarity	NPC469456
0.8187	Intermediate Similarity	NPC469422
0.8187	Intermediate Similarity	NPC34066
0.8182	Intermediate Similarity	NPC182869
0.8182	Intermediate Similarity	NPC183540
0.8171	Intermediate Similarity	NPC475437
0.8171	Intermediate Similarity	NPC473797
0.8171	Intermediate Similarity	NPC475505
0.8171	Intermediate Similarity	NPC473641
0.8171	Intermediate Similarity	NPC475300
0.8171	Intermediate Similarity	NPC475464
0.817	Intermediate Similarity	NPC90614
0.817	Intermediate Similarity	NPC100913
0.817	Intermediate Similarity	NPC171207
0.817	Intermediate Similarity	NPC97667
0.817	Intermediate Similarity	NPC275592
0.8165	Intermediate Similarity	NPC475561
0.8165	Intermediate Similarity	NPC222102
0.8165	Intermediate Similarity	NPC475417
0.8165	Intermediate Similarity	NPC125033
0.8165	Intermediate Similarity	NPC303429
0.8163	Intermediate Similarity	NPC474508
0.8163	Intermediate Similarity	NPC180902
0.8163	Intermediate Similarity	NPC473485
0.8163	Intermediate Similarity	NPC475139
0.8153	Intermediate Similarity	NPC327031
0.8153	Intermediate Similarity	NPC217918
0.8148	Intermediate Similarity	NPC477467
0.8141	Intermediate Similarity	NPC174982

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC49297 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	238
0.1-0.2	749
0.2-0.3	1534
0.3-0.4	2915
0.4-0.5	2311
0.5-0.6	1028
0.6-0.7	347
0.7-0.8	36
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
0.8246	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD7799	Discontinued
0.7977	Intermediate Similarity	NPD8407	Phase 2
0.7907	Intermediate Similarity	NPD8368	Discontinued
0.7584	Intermediate Similarity	NPD8434	Phase 2
0.7578	Intermediate Similarity	NPD7236	Approved
0.7529	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8360	Approved
0.75	Intermediate Similarity	NPD8435	Approved
0.75	Intermediate Similarity	NPD8361	Approved
0.7455	Intermediate Similarity	NPD7239	Suspended
0.7418	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD8150	Discontinued
0.7273	Intermediate Similarity	NPD3751	Discontinued
0.7241	Intermediate Similarity	NPD3787	Discontinued
0.7234	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD7685	Pre-registration
0.7195	Intermediate Similarity	NPD6190	Approved
0.7169	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5125	Phase 3
0.7152	Intermediate Similarity	NPD5126	Approved
0.7151	Intermediate Similarity	NPD4965	Approved
0.7151	Intermediate Similarity	NPD4967	Phase 2
0.7151	Intermediate Similarity	NPD4966	Approved
0.7079	Intermediate Similarity	NPD7228	Approved
0.7076	Intermediate Similarity	NPD37	Approved
0.7074	Intermediate Similarity	NPD8485	Approved
0.7069	Intermediate Similarity	NPD6234	Discontinued
0.7052	Intermediate Similarity	NPD7057	Phase 3
0.7052	Intermediate Similarity	NPD7058	Phase 2
0.7037	Intermediate Similarity	NPD7700	Phase 2
0.7037	Intermediate Similarity	NPD7699	Phase 2
0.7035	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD7075	Discontinued
0.7006	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD8462	Phase 1
0.6995	Remote Similarity	NPD8320	Phase 1
0.6995	Remote Similarity	NPD8319	Approved
0.6989	Remote Similarity	NPD7199	Phase 2
0.6968	Remote Similarity	NPD6534	Approved
0.6968	Remote Similarity	NPD6535	Approved
0.6944	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD7435	Discontinued
0.694	Remote Similarity	NPD8313	Approved
0.694	Remote Similarity	NPD8312	Approved
0.6936	Remote Similarity	NPD7819	Suspended
0.6923	Remote Similarity	NPD7240	Approved
0.6889	Remote Similarity	NPD3818	Discontinued
0.6885	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD6559	Discontinued
0.6818	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7874	Approved
0.6798	Remote Similarity	NPD8127	Discontinued
0.6793	Remote Similarity	NPD7808	Phase 3
0.6788	Remote Similarity	NPD6780	Approved
0.6788	Remote Similarity	NPD6777	Approved
0.6788	Remote Similarity	NPD6781	Approved
0.6788	Remote Similarity	NPD6782	Approved
0.6788	Remote Similarity	NPD6776	Approved
0.6788	Remote Similarity	NPD6779	Approved
0.6788	Remote Similarity	NPD6778	Approved
0.6782	Remote Similarity	NPD6801	Discontinued
0.6782	Remote Similarity	NPD8404	Phase 2
0.6769	Remote Similarity	NPD7698	Approved
0.6769	Remote Similarity	NPD7696	Phase 3
0.6769	Remote Similarity	NPD7697	Approved
0.6763	Remote Similarity	NPD4380	Phase 2
0.6755	Remote Similarity	NPD2629	Approved
0.6747	Remote Similarity	NPD7266	Discontinued
0.6743	Remote Similarity	NPD5761	Phase 2
0.6743	Remote Similarity	NPD5760	Phase 2
0.6742	Remote Similarity	NPD5494	Approved
0.674	Remote Similarity	NPD7473	Discontinued
0.6739	Remote Similarity	NPD7251	Discontinued
0.6739	Remote Similarity	NPD6765	Approved
0.6739	Remote Similarity	NPD6764	Approved
0.6735	Remote Similarity	NPD7871	Phase 2
0.6735	Remote Similarity	NPD7870	Phase 2
0.6721	Remote Similarity	NPD7074	Phase 3
0.6717	Remote Similarity	NPD7701	Phase 2
0.6711	Remote Similarity	NPD4198	Discontinued
0.6706	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD5402	Approved
0.6705	Remote Similarity	NPD3817	Phase 2
0.6701	Remote Similarity	NPD7999	Approved
0.67	Remote Similarity	NPD7801	Approved
0.6688	Remote Similarity	NPD7741	Discontinued
0.6685	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD6797	Phase 2
0.6685	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD7930	Approved
0.6667	Remote Similarity	NPD7054	Approved
0.6667	Remote Similarity	NPD6599	Discontinued
0.6667	Remote Similarity	NPD7319	Approved
0.6667	Remote Similarity	NPD5844	Phase 1
0.6648	Remote Similarity	NPD8455	Phase 2
0.6647	Remote Similarity	NPD5763	Approved
0.6647	Remote Similarity	NPD5762	Approved
0.663	Remote Similarity	NPD7472	Approved
0.6627	Remote Similarity	NPD2575	Approved
0.6627	Remote Similarity	NPD8166	Discontinued
0.6627	Remote Similarity	NPD4628	Phase 3
0.6626	Remote Similarity	NPD7961	Discontinued
0.6624	Remote Similarity	NPD7492	Approved
0.6616	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD6799	Approved
0.6604	Remote Similarity	NPD7736	Approved
0.6596	Remote Similarity	NPD6785	Approved
0.6596	Remote Similarity	NPD6784	Approved
0.6593	Remote Similarity	NPD6166	Phase 2
0.6593	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.659	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD6616	Approved
0.6581	Remote Similarity	NPD6054	Approved
0.6575	Remote Similarity	NPD6232	Discontinued
0.6573	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD3882	Suspended
0.6571	Remote Similarity	NPD7028	Phase 2
0.657	Remote Similarity	NPD2532	Approved
0.657	Remote Similarity	NPD2534	Approved
0.657	Remote Similarity	NPD2533	Approved
0.6556	Remote Similarity	NPD969	Suspended
0.6554	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD6355	Discontinued
0.6541	Remote Similarity	NPD7078	Approved
0.6538	Remote Similarity	NPD8515	Approved
0.6538	Remote Similarity	NPD8516	Approved
0.6538	Remote Similarity	NPD8513	Phase 3
0.6538	Remote Similarity	NPD8517	Approved
0.6536	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD6085	Phase 2
0.6522	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD8151	Discontinued
0.6517	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD7497	Discontinued
0.6514	Remote Similarity	NPD7458	Discontinued
0.6514	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.651	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD1934	Approved
0.6497	Remote Similarity	NPD6370	Approved
0.6494	Remote Similarity	NPD5403	Approved
0.649	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.649	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD7507	Approved
0.6477	Remote Similarity	NPD6212	Phase 3
0.6477	Remote Similarity	NPD6213	Phase 3
0.6477	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD5401	Approved
0.6467	Remote Similarity	NPD7097	Phase 1
0.6465	Remote Similarity	NPD6823	Phase 2
0.6463	Remote Similarity	NPD3764	Approved
0.645	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.645	Remote Similarity	NPD6004	Phase 3
0.645	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.645	Remote Similarity	NPD2346	Discontinued
0.645	Remote Similarity	NPD6002	Phase 3
0.645	Remote Similarity	NPD6005	Phase 3
0.6443	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD7411	Suspended
0.6438	Remote Similarity	NPD8293	Discontinued
0.6437	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD6015	Approved
0.6433	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD6016	Approved
0.6432	Remote Similarity	NPD7680	Approved
0.6429	Remote Similarity	NPD7033	Discontinued
0.6425	Remote Similarity	NPD7296	Approved
0.6424	Remote Similarity	NPD2067	Discontinued
0.642	Remote Similarity	NPD3226	Approved
0.6396	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD5988	Approved
0.6387	Remote Similarity	NPD7115	Discovery
0.6379	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD5048	Discontinued
0.6373	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD7783	Phase 2
0.6369	Remote Similarity	NPD2801	Approved
0.6369	Remote Similarity	NPD6319	Approved
0.6369	Remote Similarity	NPD6059	Approved
0.6364	Remote Similarity	NPD6010	Discontinued
0.6354	Remote Similarity	NPD3749	Approved
0.6352	Remote Similarity	NPD8328	Phase 3
0.6352	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD6647	Phase 2
0.6347	Remote Similarity	NPD230	Phase 1
0.6337	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD8074	Phase 3
0.6331	Remote Similarity	NPD2799	Discontinued
0.6331	Remote Similarity	NPD7305	Phase 1
0.6325	Remote Similarity	NPD6233	Phase 2

Structure

CID49297 OpenBabel06191715382D 47 53 0 0 1 0 0 0 0 0999 V2000 1.6582 0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 3.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 4.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 2.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0309 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 3.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -2.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 0.7808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7278 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -0.5111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8693 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 1.1663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6747 -2.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 1.7558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7761 1.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5647 2.1412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9107 -0.7797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2761 0.1512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9552 -1.0744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6092 2.4359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0542 0.4861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2717 1.6337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1105 -1.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7078 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -2.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -1.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -0.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 1.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 2.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 1.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 21 2 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 24 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 38 1 0 0 0 0 21 35 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 36 1 6 0 0 0 24 37 1 0 0 0 0 25 34 1 1 0 0 0 25 36 1 0 0 0 0 26 39 2 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 36 1 6 0 0 0 28 34 1 0 0 0 0 28 40 2 0 0 0 0 29 35 1 1 0 0 0 29 43 1 0 0 0 0 30 33 1 6 0 0 0 30 44 1 0 0 0 0 31 35 1 0 0 0 0 31 45 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 41 1 0 0 0 0 33 20 1 1 0 0 0 33 44 1 0 0 0 0 34 42 1 1 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 45 1 0 0 0 0 37 46 1 0 0 0 0 37 47 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46905268
ChEMBL	CHEMBL1159653
ZINC

Physicochemical Properties

Molecular Weight:	646.28
ALogP:	0.2843
MLogP:	4.43
XLogP:	5.104
# Rotatable Bonds:	17
Polar Surface Area:	144.28
# H-Bond Aceptor:	10
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	47

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