NPASS drugs

Drug Information

Drug ID:	NPD5241
Drug Name:	ST-570
Molecular Formula:	C22H29NO3
Canonical SMILES:	CCN(C1CCc2c(C1)cc(c(c2)OC)OC)CC(c1ccccc1)O
Standard InCHI:	InChI=1S/C22H29NO3/c1-4-23(15-20(24)16-8-6-5-7-9-16)19-11-10-17-13-21(25-2)22(26-3)14-18(17)12-19/h5-9,13-14,19-20,24H,4,10-12,15H2,1-3H3
Standard InCHIKey:	PPBZIIZKCOEKJJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5241

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	148
0.1-0.2	977
0.2-0.3	3202
0.3-0.4	9345
0.4-0.5	3501
0.5-0.6	8295
0.6-0.7	4271
0.7-0.8	994
0.8-0.85	138
0.85-0.9	19
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8819	NPC185838
High Similarity	0.8699	NPC179825
High Similarity	0.8699	NPC191376
High Similarity	0.8699	NPC321505
High Similarity	0.8639	NPC135538
High Similarity	0.8639	NPC24233
High Similarity	0.8639	NPC428
High Similarity	0.8639	NPC147390
High Similarity	0.8639	NPC476571
High Similarity	0.8639	NPC246587
High Similarity	0.8601	NPC314682
High Similarity	0.8571	NPC476151
High Similarity	0.8571	NPC233650
High Similarity	0.8542	NPC188163
High Similarity	0.8542	NPC328750
High Similarity	0.8542	NPC474915
High Similarity	0.8542	NPC213206
High Similarity	0.8523	NPC274026
High Similarity	0.8516	NPC134858
Intermediate Similarity	0.8462	NPC193528
Intermediate Similarity	0.8456	NPC477565
Intermediate Similarity	0.8456	NPC207824
Intermediate Similarity	0.8456	NPC103379
Intermediate Similarity	0.8456	NPC60538
Intermediate Similarity	0.8442	NPC166014
Intermediate Similarity	0.8442	NPC27410
Intermediate Similarity	0.8408	NPC210140
Intermediate Similarity	0.8408	NPC150879
Intermediate Similarity	0.84	NPC220858
Intermediate Similarity	0.84	NPC151895
Intermediate Similarity	0.84	NPC192768
Intermediate Similarity	0.84	NPC88249
Intermediate Similarity	0.84	NPC97221
Intermediate Similarity	0.8377	NPC59028
Intermediate Similarity	0.8377	NPC92191
Intermediate Similarity	0.8366	NPC147091
Intermediate Similarity	0.8344	NPC326316
Intermediate Similarity	0.8344	NPC76213
Intermediate Similarity	0.8344	NPC81733
Intermediate Similarity	0.8344	NPC277669
Intermediate Similarity	0.8333	NPC126284
Intermediate Similarity	0.8322	NPC11147
Intermediate Similarity	0.8301	NPC193949
Intermediate Similarity	0.8301	NPC207757
Intermediate Similarity	0.8301	NPC278799
Intermediate Similarity	0.8301	NPC5238
Intermediate Similarity	0.8301	NPC39701
Intermediate Similarity	0.8301	NPC172765
Intermediate Similarity	0.8301	NPC469817
Intermediate Similarity	0.8301	NPC110416
Intermediate Similarity	0.8301	NPC189266
Intermediate Similarity	0.8301	NPC54379
Intermediate Similarity	0.8301	NPC2413
Intermediate Similarity	0.8301	NPC204828
Intermediate Similarity	0.8301	NPC127674
Intermediate Similarity	0.8301	NPC184026
Intermediate Similarity	0.8301	NPC249797
Intermediate Similarity	0.8301	NPC295691
Intermediate Similarity	0.8301	NPC276588
Intermediate Similarity	0.8299	NPC476567
Intermediate Similarity	0.8299	NPC136860
Intermediate Similarity	0.8299	NPC128019
Intermediate Similarity	0.8289	NPC82285
Intermediate Similarity	0.8289	NPC133011
Intermediate Similarity	0.828	NPC169743
Intermediate Similarity	0.8239	NPC118419
Intermediate Similarity	0.8232	NPC248642
Intermediate Similarity	0.8228	NPC124657
Intermediate Similarity	0.8217	NPC324144
Intermediate Similarity	0.8214	NPC172403
Intermediate Similarity	0.82	NPC106295
Intermediate Similarity	0.82	NPC210437
Intermediate Similarity	0.82	NPC16107
Intermediate Similarity	0.82	NPC476144
Intermediate Similarity	0.82	NPC51957
Intermediate Similarity	0.8199	NPC2314
Intermediate Similarity	0.8188	NPC130926
Intermediate Similarity	0.8182	NPC156576
Intermediate Similarity	0.8176	NPC12053
Intermediate Similarity	0.8176	NPC252960
Intermediate Similarity	0.8176	NPC117188
Intermediate Similarity	0.8176	NPC205421
Intermediate Similarity	0.8176	NPC306555
Intermediate Similarity	0.8176	NPC145832
Intermediate Similarity	0.8176	NPC298979
Intermediate Similarity	0.8176	NPC81218
Intermediate Similarity	0.8176	NPC158376
Intermediate Similarity	0.8176	NPC474931
Intermediate Similarity	0.817	NPC26601
Intermediate Similarity	0.8165	NPC477563
Intermediate Similarity	0.8165	NPC306843
Intermediate Similarity	0.8165	NPC253043
Intermediate Similarity	0.8165	NPC196447
Intermediate Similarity	0.8165	NPC212794
Intermediate Similarity	0.8165	NPC136508
Intermediate Similarity	0.8165	NPC96603
Intermediate Similarity	0.8165	NPC13504
Intermediate Similarity	0.8165	NPC78222
Intermediate Similarity	0.8146	NPC475959
Intermediate Similarity	0.8146	NPC7467
Intermediate Similarity	0.8143	NPC301713
Intermediate Similarity	0.8138	NPC131204
Intermediate Similarity	0.8138	NPC301050
Intermediate Similarity	0.8129	NPC323443
Intermediate Similarity	0.8129	NPC180756
Intermediate Similarity	0.8117	NPC2295
Intermediate Similarity	0.8117	NPC477564
Intermediate Similarity	0.8113	NPC81247
Intermediate Similarity	0.8113	NPC476573
Intermediate Similarity	0.8113	NPC35627
Intermediate Similarity	0.8101	NPC1229
Intermediate Similarity	0.8101	NPC218614
Intermediate Similarity	0.8099	NPC160193
Intermediate Similarity	0.8092	NPC92541
Intermediate Similarity	0.8092	NPC219162
Intermediate Similarity	0.8089	NPC215829
Intermediate Similarity	0.8089	NPC97072
Intermediate Similarity	0.8089	NPC226428
Intermediate Similarity	0.8089	NPC205167
Intermediate Similarity	0.8089	NPC4304
Intermediate Similarity	0.8089	NPC249274
Intermediate Similarity	0.8082	NPC41473
Intermediate Similarity	0.8082	NPC14600
Intermediate Similarity	0.8082	NPC312770
Intermediate Similarity	0.8082	NPC204848
Intermediate Similarity	0.8082	NPC160607
Intermediate Similarity	0.8077	NPC476572
Intermediate Similarity	0.8065	NPC325871
Intermediate Similarity	0.8065	NPC99659
Intermediate Similarity	0.805	NPC3375
Intermediate Similarity	0.805	NPC255607
Intermediate Similarity	0.8041	NPC470925
Intermediate Similarity	0.8037	NPC329969
Intermediate Similarity	0.8025	NPC470739
Intermediate Similarity	0.8025	NPC225597
Intermediate Similarity	0.8025	NPC111485
Intermediate Similarity	0.8025	NPC477640
Intermediate Similarity	0.8014	NPC42793
Intermediate Similarity	0.8014	NPC167944
Intermediate Similarity	0.8014	NPC231884
Intermediate Similarity	0.8013	NPC126519
Intermediate Similarity	0.8013	NPC203784
Intermediate Similarity	0.8013	NPC170503
Intermediate Similarity	0.8013	NPC186063
Intermediate Similarity	0.8012	NPC58766
Intermediate Similarity	0.8012	NPC290759
Intermediate Similarity	0.8012	NPC82533
Intermediate Similarity	0.8012	NPC158148
Intermediate Similarity	0.8012	NPC266176
Intermediate Similarity	0.8012	NPC475686
Intermediate Similarity	0.8	NPC317272
Intermediate Similarity	0.8	NPC256012
Intermediate Similarity	0.8	NPC294249
Intermediate Similarity	0.8	NPC268503
Intermediate Similarity	0.8	NPC240841
Intermediate Similarity	0.8	NPC250846
Intermediate Similarity	0.8	NPC42549
Intermediate Similarity	0.7987	NPC8337
Intermediate Similarity	0.7987	NPC85747
Intermediate Similarity	0.7986	NPC214869
Intermediate Similarity	0.7976	NPC214116
Intermediate Similarity	0.7975	NPC232924
Intermediate Similarity	0.7975	NPC475780
Intermediate Similarity	0.7975	NPC477559
Intermediate Similarity	0.7975	NPC306902
Intermediate Similarity	0.7975	NPC160298
Intermediate Similarity	0.7975	NPC266753
Intermediate Similarity	0.7963	NPC118274
Intermediate Similarity	0.7963	NPC168753
Intermediate Similarity	0.7963	NPC474475
Intermediate Similarity	0.7961	NPC144863
Intermediate Similarity	0.7961	NPC90844
Intermediate Similarity	0.7961	NPC253883
Intermediate Similarity	0.7961	NPC95075
Intermediate Similarity	0.7959	NPC253429
Intermediate Similarity	0.7947	NPC145304
Intermediate Similarity	0.7939	NPC118633
Intermediate Similarity	0.7939	NPC294790
Intermediate Similarity	0.7939	NPC148693
Intermediate Similarity	0.7937	NPC238530
Intermediate Similarity	0.7937	NPC76116
Intermediate Similarity	0.7937	NPC276944
Intermediate Similarity	0.7937	NPC232514
Intermediate Similarity	0.7931	NPC325568
Intermediate Similarity	0.7917	NPC114102
Intermediate Similarity	0.7914	NPC239775
Intermediate Similarity	0.7908	NPC130941
Intermediate Similarity	0.7905	NPC299583
Intermediate Similarity	0.7904	NPC476575
Intermediate Similarity	0.7902	NPC155838
Intermediate Similarity	0.7898	NPC247639
Intermediate Similarity	0.7898	NPC25084
Intermediate Similarity	0.7892	NPC99179
Intermediate Similarity	0.7888	NPC13916
Intermediate Similarity	0.7888	NPC264850
Intermediate Similarity	0.7871	NPC476568
Intermediate Similarity	0.7866	NPC66341
Intermediate Similarity	0.7866	NPC192135
Intermediate Similarity	0.7866	NPC477020
Intermediate Similarity	0.7857	NPC298486

Drug Structure

NPD5241 OpenBabel08211706322D 27 29 0 0 1 0 0 0 0 0999 V2000 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 3.4641 1.0000 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 0.8660 1.5000 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 4.3301 -0.5000 0.0000 N 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015945
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.21
ALogP	-0.4504
MLogP	3.44
XLogP	4.699
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	41.93
RO5 Violation	0