NPASS Natural Product

Natural Product: NPC313730

Natural Product ID:	NPC313730
Common Name:	Nitropyrrolin C
IUPAC Name:	(2R,3R,6E)-3-chloro-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-ol
Synonyms:	Nitropyrrolin C
Molecular Formula:	C19H29ClN2O3
Standard InCHIKey:	LIQXVRBBAVQORU-AXTVGJDGSA-N
Standard InCHI:	InChI=1S/C19H29ClN2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4,20)17(23)11-16-12-18(21-13-16)22(24)25/h7,9,12-13,17,21,23H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19-/m1/s1
Canonical SMILES:	C/C(=CCC[C@]([C@@H](Cc1c[nH]c(c1)N(=O)=O)O)(Cl)C)/CCC=C(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO33614	actinomycete sp. CNQ-509	Species	NA	NA	PMID[21090803]
NPO30294	Streptomyces sp. cnq-509	Species	Streptomycetaceae	Bacteria	PMID[21090803]
NPO32090	Streptomyces (cnq-509)	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO31763	Streptomyces cnq-509	Species	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	20	ug/ml	21090803

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 NPC313730 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	206
0.1-0.2	2631
0.2-0.3	20710
0.3-0.4	4062
0.4-0.5	1728
0.5-0.6	1322
0.6-0.7	226
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9688	High Similarity	NPC314491
0.9313	High Similarity	NPC89562
0.9304	High Similarity	NPC41333
0.9006	High Similarity	NPC34300
0.6983	Remote Similarity	NPC311276
0.691	Remote Similarity	NPC230869
0.6889	Remote Similarity	NPC40779
0.6878	Remote Similarity	NPC188387
0.6878	Remote Similarity	NPC163421
0.6854	Remote Similarity	NPC469762
0.6798	Remote Similarity	NPC469785
0.6685	Remote Similarity	NPC469760
0.6685	Remote Similarity	NPC259644
0.6685	Remote Similarity	NPC469763
0.6685	Remote Similarity	NPC73952
0.6685	Remote Similarity	NPC469786
0.6685	Remote Similarity	NPC469765
0.6685	Remote Similarity	NPC25008
0.6648	Remote Similarity	NPC212376
0.6648	Remote Similarity	NPC211572
0.6648	Remote Similarity	NPC80597
0.6648	Remote Similarity	NPC75540
0.6648	Remote Similarity	NPC70922
0.663	Remote Similarity	NPC160105
0.663	Remote Similarity	NPC54988
0.663	Remote Similarity	NPC474561
0.663	Remote Similarity	NPC49954
0.6629	Remote Similarity	NPC314372
0.6627	Remote Similarity	NPC89490
0.6612	Remote Similarity	NPC476446
0.6612	Remote Similarity	NPC469813
0.6612	Remote Similarity	NPC162268
0.6612	Remote Similarity	NPC102423
0.6612	Remote Similarity	NPC78375
0.6597	Remote Similarity	NPC469358
0.6587	Remote Similarity	NPC475090
0.6587	Remote Similarity	NPC329896
0.6587	Remote Similarity	NPC475105
0.6578	Remote Similarity	NPC313791
0.6575	Remote Similarity	NPC212742
0.6564	Remote Similarity	NPC95783
0.6561	Remote Similarity	NPC151939
0.6557	Remote Similarity	NPC71079
0.6557	Remote Similarity	NPC282231
0.6545	Remote Similarity	NPC71037
0.6545	Remote Similarity	NPC233936
0.6526	Remote Similarity	NPC141377
0.6522	Remote Similarity	NPC474217
0.6517	Remote Similarity	NPC470497
0.6514	Remote Similarity	NPC190296
0.651	Remote Similarity	NPC163055
0.6505	Remote Similarity	NPC201700
0.6505	Remote Similarity	NPC63751
0.6503	Remote Similarity	NPC131718
0.6503	Remote Similarity	NPC279918
0.65	Remote Similarity	NPC470499
0.6495	Remote Similarity	NPC315555
0.6489	Remote Similarity	NPC314603
0.648	Remote Similarity	NPC24678
0.648	Remote Similarity	NPC105818
0.6474	Remote Similarity	NPC293472
0.6458	Remote Similarity	NPC192270
0.6452	Remote Similarity	NPC127730
0.6452	Remote Similarity	NPC278366
0.6433	Remote Similarity	NPC62151
0.6432	Remote Similarity	NPC194640
0.6429	Remote Similarity	NPC115049
0.6416	Remote Similarity	NPC471312
0.6412	Remote Similarity	NPC471322
0.6406	Remote Similarity	NPC300688
0.6398	Remote Similarity	NPC85918
0.6387	Remote Similarity	NPC68354
0.6387	Remote Similarity	NPC248454
0.6382	Remote Similarity	NPC267343
0.6378	Remote Similarity	NPC317030
0.6374	Remote Similarity	NPC477815
0.6374	Remote Similarity	NPC314646
0.6368	Remote Similarity	NPC37423
0.6368	Remote Similarity	NPC275305
0.6364	Remote Similarity	NPC49217
0.6364	Remote Similarity	NPC320968
0.6359	Remote Similarity	NPC314002
0.6349	Remote Similarity	NPC470498
0.6348	Remote Similarity	NPC159856
0.6345	Remote Similarity	NPC32771
0.6332	Remote Similarity	NPC477166
0.6332	Remote Similarity	NPC477167
0.6332	Remote Similarity	NPC473342
0.6332	Remote Similarity	NPC304187
0.6327	Remote Similarity	NPC474707
0.6327	Remote Similarity	NPC171171
0.6325	Remote Similarity	NPC290094
0.6313	Remote Similarity	NPC154339
0.6308	Remote Similarity	NPC204717
0.6307	Remote Similarity	NPC469783
0.6307	Remote Similarity	NPC469779
0.6307	Remote Similarity	NPC469784
0.6307	Remote Similarity	NPC469780
0.6307	Remote Similarity	NPC469767
0.6307	Remote Similarity	NPC469768
0.6307	Remote Similarity	NPC469761
0.6302	Remote Similarity	NPC111275
0.6302	Remote Similarity	NPC59269
0.63	Remote Similarity	NPC474177
0.6294	Remote Similarity	NPC204565
0.6292	Remote Similarity	NPC471323
0.6278	Remote Similarity	NPC471957
0.6276	Remote Similarity	NPC15102
0.6272	Remote Similarity	NPC471311
0.6272	Remote Similarity	NPC471313
0.6271	Remote Similarity	NPC469766
0.6263	Remote Similarity	NPC65215
0.6263	Remote Similarity	NPC173028
0.6263	Remote Similarity	NPC209917
0.6256	Remote Similarity	NPC220765
0.625	Remote Similarity	NPC99666
0.625	Remote Similarity	NPC267885
0.625	Remote Similarity	NPC73767
0.6244	Remote Similarity	NPC235684
0.6243	Remote Similarity	NPC317430
0.6243	Remote Similarity	NPC78020
0.6238	Remote Similarity	NPC251090
0.6238	Remote Similarity	NPC242209
0.6229	Remote Similarity	NPC84911
0.6224	Remote Similarity	NPC165495
0.6222	Remote Similarity	NPC143872
0.622	Remote Similarity	NPC314957
0.6219	Remote Similarity	NPC307963
0.6216	Remote Similarity	NPC138018
0.6214	Remote Similarity	NPC476874
0.6214	Remote Similarity	NPC193761
0.6213	Remote Similarity	NPC202957
0.6213	Remote Similarity	NPC169625
0.6212	Remote Similarity	NPC46580
0.6211	Remote Similarity	NPC194411
0.6198	Remote Similarity	NPC203468
0.6198	Remote Similarity	NPC110500
0.6198	Remote Similarity	NPC149155
0.619	Remote Similarity	NPC27740
0.6188	Remote Similarity	NPC133366
0.6186	Remote Similarity	NPC248041
0.6186	Remote Similarity	NPC176199
0.6186	Remote Similarity	NPC126709
0.6186	Remote Similarity	NPC215795
0.6183	Remote Similarity	NPC135141
0.6183	Remote Similarity	NPC92796
0.618	Remote Similarity	NPC476454
0.6179	Remote Similarity	NPC471603
0.6171	Remote Similarity	NPC261195
0.6171	Remote Similarity	NPC96102
0.6171	Remote Similarity	NPC29886
0.6165	Remote Similarity	NPC475506
0.6158	Remote Similarity	NPC110126
0.615	Remote Similarity	NPC282247
0.615	Remote Similarity	NPC54744
0.6146	Remote Similarity	NPC34508
0.6146	Remote Similarity	NPC100321
0.6136	Remote Similarity	NPC105127
0.6135	Remote Similarity	NPC155143
0.6134	Remote Similarity	NPC184964
0.6129	Remote Similarity	NPC236711
0.6127	Remote Similarity	NPC324611
0.6119	Remote Similarity	NPC130570
0.6117	Remote Similarity	NPC470203
0.6114	Remote Similarity	NPC189812
0.6114	Remote Similarity	NPC472586
0.6114	Remote Similarity	NPC329688
0.6111	Remote Similarity	NPC280290
0.6111	Remote Similarity	NPC62510
0.6106	Remote Similarity	NPC98715
0.6103	Remote Similarity	NPC283219
0.6103	Remote Similarity	NPC213468
0.6103	Remote Similarity	NPC472443
0.6103	Remote Similarity	NPC55772
0.6102	Remote Similarity	NPC104049
0.6101	Remote Similarity	NPC473317
0.61	Remote Similarity	NPC213629
0.6098	Remote Similarity	NPC473640
0.6091	Remote Similarity	NPC19679
0.6091	Remote Similarity	NPC48938
0.6087	Remote Similarity	NPC300183
0.6087	Remote Similarity	NPC216713
0.6082	Remote Similarity	NPC165370
0.6082	Remote Similarity	NPC212125
0.6082	Remote Similarity	NPC306397
0.6082	Remote Similarity	NPC288785
0.6077	Remote Similarity	NPC473376
0.6075	Remote Similarity	NPC285469
0.6071	Remote Similarity	NPC16659
0.607	Remote Similarity	NPC76748
0.6066	Remote Similarity	NPC476465
0.6064	Remote Similarity	NPC470204
0.6061	Remote Similarity	NPC228835
0.6059	Remote Similarity	NPC106937
0.6054	Remote Similarity	NPC200214
0.6051	Remote Similarity	NPC84827
0.6051	Remote Similarity	NPC145885
0.6051	Remote Similarity	NPC14113
0.6051	Remote Similarity	NPC96890
0.605	Remote Similarity	NPC17059

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC313730 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	618
0.2-0.3	1502
0.3-0.4	2730
0.4-0.5	2425
0.5-0.6	1601
0.6-0.7	145
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7472	Intermediate Similarity	NPD2928	Phase 2
0.69	Remote Similarity	NPD4533	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD5358	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD3262	Approved
0.6667	Remote Similarity	NPD2127	Suspended
0.6618	Remote Similarity	NPD4612	Discontinued
0.6599	Remote Similarity	NPD4998	Phase 3
0.6599	Remote Similarity	NPD4999	Phase 3
0.6579	Remote Similarity	NPD6595	Phase 3
0.6559	Remote Similarity	NPD2619	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD2620	Phase 2
0.6557	Remote Similarity	NPD8026	Phase 1
0.6557	Remote Similarity	NPD4239	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD3014	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD3013	Phase 3
0.6552	Remote Similarity	NPD1382	Phase 2
0.6552	Remote Similarity	NPD1383	Phase 3
0.6505	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD2872	Phase 2
0.6477	Remote Similarity	NPD1352	Discontinued
0.6471	Remote Similarity	NPD4683	Phase 3
0.6462	Remote Similarity	NPD4555	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD4891	Phase 2
0.644	Remote Similarity	NPD4079	Approved
0.644	Remote Similarity	NPD4076	Approved
0.6436	Remote Similarity	NPD2332	Discontinued
0.642	Remote Similarity	NPD1427	Clinical (unspecified phase)
0.6416	Remote Similarity	NPD9506	Approved
0.6412	Remote Similarity	NPD9726	Discontinued
0.6411	Remote Similarity	NPD3976	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD2012	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD3506	Approved
0.6387	Remote Similarity	NPD3505	Approved
0.6386	Remote Similarity	NPD3814	Phase 1
0.6379	Remote Similarity	NPD1380	Discovery
0.6373	Remote Similarity	NPD5486	Discontinued
0.6364	Remote Similarity	NPD5611	Phase 2
0.6364	Remote Similarity	NPD4563	Phase 2
0.6327	Remote Similarity	NPD706	Phase 1
0.6302	Remote Similarity	NPD2144	Approved
0.629	Remote Similarity	NPD3960	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD3178	Discontinued
0.6283	Remote Similarity	NPD5065	Approved
0.6281	Remote Similarity	NPD4699	Discontinued
0.628	Remote Similarity	NPD5458	Discontinued
0.6278	Remote Similarity	NPD4703	Approved
0.6278	Remote Similarity	NPD2110	Approved
0.6278	Remote Similarity	NPD4702	Approved
0.6277	Remote Similarity	NPD1248	Discontinued
0.6275	Remote Similarity	NPD2536	Discontinued
0.6256	Remote Similarity	NPD2092	Phase 2
0.6256	Remote Similarity	NPD2094	Phase 2
0.6256	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD2095	Phase 2
0.625	Remote Similarity	NPD276	Clinical (unspecified phase)
0.625	Remote Similarity	NPD749	Clinical (unspecified phase)
0.625	Remote Similarity	NPD768	Clinical (unspecified phase)
0.625	Remote Similarity	NPD4615	Phase 2
0.625	Remote Similarity	NPD786	Approved
0.6238	Remote Similarity	NPD8321	Discontinued
0.6238	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6236	Remote Similarity	NPD3717	Discontinued
0.6232	Remote Similarity	NPD1915	Phase 1
0.6231	Remote Similarity	NPD2544	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD8488	Clinical (unspecified phase)
0.6224	Remote Similarity	NPD2096	Phase 2
0.6224	Remote Similarity	NPD2091	Phase 2
0.6219	Remote Similarity	NPD1038	Approved
0.6218	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD2141	Approved
0.6207	Remote Similarity	NPD2142	Approved
0.6207	Remote Similarity	NPD2140	Approved
0.6205	Remote Similarity	NPD3038	Discontinued
0.6201	Remote Similarity	NPD3813	Approved
0.62	Remote Similarity	NPD459	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD482	Approved
0.6193	Remote Similarity	NPD2868	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD2814	Clinical (unspecified phase)
0.619	Remote Similarity	NPD6545	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD1249	Clinical (unspecified phase)
0.6171	Remote Similarity	NPD198	Clinical (unspecified phase)
0.6165	Remote Similarity	NPD8629	Discontinued
0.6162	Remote Similarity	NPD6026	Approved
0.6154	Remote Similarity	NPD944	Approved
0.615	Remote Similarity	NPD1322	Clinical (unspecified phase)
0.6139	Remote Similarity	NPD5575	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD3002	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD8431	Approved
0.612	Remote Similarity	NPD4463	Approved
0.612	Remote Similarity	NPD4462	Approved
0.6117	Remote Similarity	NPD2480	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD2829	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD4128	Approved
0.6111	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.61	Remote Similarity	NPD6363	Clinical (unspecified phase)
0.61	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD1982	Phase 1
0.6094	Remote Similarity	NPD3116	Approved
0.6094	Remote Similarity	NPD3117	Approved
0.6094	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6089	Remote Similarity	NPD1722	Approved
0.6089	Remote Similarity	NPD1234	Discontinued
0.6082	Remote Similarity	NPD9080	Approved
0.6082	Remote Similarity	NPD9284	Approved
0.6079	Remote Similarity	NPD5172	Phase 2
0.6071	Remote Similarity	NPD2599	Approved
0.6071	Remote Similarity	NPD2600	Approved
0.6071	Remote Similarity	NPD2601	Approved
0.6066	Remote Similarity	NPD2187	Approved
0.6066	Remote Similarity	NPD3100	Discontinued
0.6066	Remote Similarity	NPD2189	Approved
0.6064	Remote Similarity	NPD2511	Approved
0.6063	Remote Similarity	NPD4327	Phase 1
0.6059	Remote Similarity	NPD802	Phase 2
0.6059	Remote Similarity	NPD460	Discontinued
0.6059	Remote Similarity	NPD3485	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD2007	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD3915	Approved
0.6051	Remote Similarity	NPD4181	Approved
0.6049	Remote Similarity	NPD7948	Phase 1
0.6041	Remote Similarity	NPD4649	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD2172	Phase 1
0.603	Remote Similarity	NPD6241	Phase 1
0.6028	Remote Similarity	NPD3918	Approved
0.6028	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.6028	Remote Similarity	NPD3917	Approved
0.6022	Remote Similarity	NPD2809	Approved
0.602	Remote Similarity	NPD2152	Clinical (unspecified phase)
0.602	Remote Similarity	NPD2930	Clinical (unspecified phase)
0.602	Remote Similarity	NPD8386	Phase 2
0.6019	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.6019	Remote Similarity	NPD6803	Clinical (unspecified phase)
0.6019	Remote Similarity	NPD1392	Approved
0.6019	Remote Similarity	NPD7834	Approved
0.6019	Remote Similarity	NPD3469	Phase 3
0.6011	Remote Similarity	NPD2896	Discontinued
0.6011	Remote Similarity	NPD1554	Clinical (unspecified phase)
0.601	Remote Similarity	NPD6828	Phase 2
0.601	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.601	Remote Similarity	NPD1567	Clinical (unspecified phase)
0.601	Remote Similarity	NPD6827	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6721	Phase 1
0.6	Remote Similarity	NPD1592	Phase 3
0.5991	Remote Similarity	NPD8271	Discontinued
0.5991	Remote Similarity	NPD7981	Discontinued
0.599	Remote Similarity	NPD4640	Approved
0.599	Remote Similarity	NPD4638	Approved
0.599	Remote Similarity	NPD4639	Approved
0.599	Remote Similarity	NPD1043	Phase 3
0.5988	Remote Similarity	NPD1598	Discontinued
0.5981	Remote Similarity	NPD2807	Discontinued
0.598	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.598	Remote Similarity	NPD1173	Approved
0.5979	Remote Similarity	NPD1599	Approved
0.5979	Remote Similarity	NPD750	Phase 2
0.5979	Remote Similarity	NPD2077	Approved
0.5979	Remote Similarity	NPD2076	Approved
0.5978	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD9207	Approved
0.5977	Remote Similarity	NPD9206	Approved
0.5972	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.5972	Remote Similarity	NPD7957	Phase 1
0.5972	Remote Similarity	NPD4023	Clinical (unspecified phase)
0.5972	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.5971	Remote Similarity	NPD3830	Phase 1
0.5971	Remote Similarity	NPD2952	Discontinued
0.597	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD1002	Clinical (unspecified phase)
0.5964	Remote Similarity	NPD5567	Approved
0.5964	Remote Similarity	NPD6165	Phase 2
0.5964	Remote Similarity	NPD6164	Phase 2
0.5962	Remote Similarity	NPD6529	Discontinued
0.596	Remote Similarity	NPD1570	Approved
0.596	Remote Similarity	NPD1895	Discontinued
0.5959	Remote Similarity	NPD1326	Approved
0.5959	Remote Similarity	NPD1325	Approved
0.5957	Remote Similarity	NPD5541	Clinical (unspecified phase)
0.5956	Remote Similarity	NPD6148	Clinical (unspecified phase)
0.5951	Remote Similarity	NPD8113	Phase 2
0.595	Remote Similarity	NPD3082	Discontinued
0.5946	Remote Similarity	NPD2465	Approved
0.5946	Remote Similarity	NPD2466	Phase 3
0.5946	Remote Similarity	NPD2462	Phase 3
0.5944	Remote Similarity	NPD1649	Discontinued
0.5944	Remote Similarity	NPD1395	Clinical (unspecified phase)
0.5939	Remote Similarity	NPD269	Clinical (unspecified phase)
0.5936	Remote Similarity	NPD537	Phase 2
0.5936	Remote Similarity	NPD534	Phase 2
0.5935	Remote Similarity	NPD4990	Clinical (unspecified phase)
0.593	Remote Similarity	NPD1332	Clinical (unspecified phase)
0.593	Remote Similarity	NPD5596	Phase 2
0.5928	Remote Similarity	NPD5934	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD5255	Approved
0.5924	Remote Similarity	NPD8272	Phase 2
0.5924	Remote Similarity	NPD2089	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD2316	Clinical (unspecified phase)

Structure

CID313730 OpenBabel06191716122D 25 25 0 0 1 0 0 0 0 0999 V2000 9.5538 0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0890 1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6517 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3459 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -1.5962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3972 -2.3393 0.0000 Cl 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 -0.2788 1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 -1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 2.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 1.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 15 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 6 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 4 1 6 0 0 0 19 20 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50908453
ChEMBL	CHEMBL1651436
ZINC

Physicochemical Properties

Molecular Weight:	368.19
ALogP:	3.9899
MLogP:	2.89
XLogP:	5.256
# Rotatable Bonds:	17
Polar Surface Area:	79.16
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	25

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs