NPASS drugs

Drug Information

Drug ID:	NPD7258
Drug Name:
Molecular Formula:	C29H35NO2
Canonical SMILES:	COc1ccc(cc1)CCCN1CCC(CC1)COC(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3
Standard InCHIKey:	WRTXEGOLODUQIE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7258

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	137
0.1-0.2	939
0.2-0.3	2791
0.3-0.4	9461
0.4-0.5	3740
0.5-0.6	8802
0.6-0.7	4581
0.7-0.8	435
0.8-0.85	4
0.85-0.9	0
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
Intermediate Similarity	0.8346	NPC255253
Intermediate Similarity	0.832	NPC321133
Intermediate Similarity	0.8195	NPC325568
Intermediate Similarity	0.8062	NPC328267
Intermediate Similarity	0.7923	NPC307020
Intermediate Similarity	0.7891	NPC263835
Intermediate Similarity	0.7872	NPC247298
Intermediate Similarity	0.7852	NPC118419
Intermediate Similarity	0.7842	NPC314682
Intermediate Similarity	0.782	NPC172403
Intermediate Similarity	0.7812	NPC43275
Intermediate Similarity	0.7786	NPC328750
Intermediate Similarity	0.7786	NPC213206
Intermediate Similarity	0.7786	NPC470925
Intermediate Similarity	0.7786	NPC474915
Intermediate Similarity	0.7786	NPC211218
Intermediate Similarity	0.7786	NPC188163
Intermediate Similarity	0.7769	NPC326801
Intermediate Similarity	0.7762	NPC245974
Intermediate Similarity	0.7761	NPC283079
Intermediate Similarity	0.7754	NPC231884
Intermediate Similarity	0.7754	NPC42793
Intermediate Similarity	0.7754	NPC167944
Intermediate Similarity	0.7744	NPC218323
Intermediate Similarity	0.7727	NPC62101
Intermediate Similarity	0.7727	NPC95733
Intermediate Similarity	0.7724	NPC474272
Intermediate Similarity	0.7714	NPC212850
Intermediate Similarity	0.7714	NPC189724
Intermediate Similarity	0.7714	NPC83289
Intermediate Similarity	0.7708	NPC90844
Intermediate Similarity	0.7708	NPC95075
Intermediate Similarity	0.7708	NPC144863
Intermediate Similarity	0.7708	NPC253883
Intermediate Similarity	0.7681	NPC11147
Intermediate Similarity	0.7676	NPC476567
Intermediate Similarity	0.7676	NPC136860
Intermediate Similarity	0.7676	NPC128019
Intermediate Similarity	0.7669	NPC29477
Intermediate Similarity	0.7655	NPC7467
Intermediate Similarity	0.7651	NPC25084
Intermediate Similarity	0.7651	NPC247639
Intermediate Similarity	0.7623	NPC113457
Intermediate Similarity	0.7619	NPC26524
Intermediate Similarity	0.7603	NPC92541
Intermediate Similarity	0.7603	NPC219162
Intermediate Similarity	0.76	NPC166837
Intermediate Similarity	0.7586	NPC16107
Intermediate Similarity	0.7586	NPC51957
Intermediate Similarity	0.7586	NPC210437
Intermediate Similarity	0.7586	NPC476144
Intermediate Similarity	0.7586	NPC106295
Intermediate Similarity	0.7583	NPC300166
Intermediate Similarity	0.7576	NPC471315
Intermediate Similarity	0.7576	NPC471314
Intermediate Similarity	0.7574	NPC160193
Intermediate Similarity	0.7571	NPC193528
Intermediate Similarity	0.7569	NPC130926
Intermediate Similarity	0.7569	NPC185838
Intermediate Similarity	0.7541	NPC42383
Intermediate Similarity	0.7538	NPC172253
Intermediate Similarity	0.7538	NPC59561
Intermediate Similarity	0.7538	NPC256369
Intermediate Similarity	0.7519	NPC217277
Intermediate Similarity	0.75	NPC326316
Intermediate Similarity	0.75	NPC201959
Intermediate Similarity	0.75	NPC97811
Intermediate Similarity	0.75	NPC81733
Intermediate Similarity	0.75	NPC303370
Intermediate Similarity	0.75	NPC316797
Intermediate Similarity	0.7467	NPC123323
Intermediate Similarity	0.7466	NPC476151
Intermediate Similarity	0.7466	NPC191376
Intermediate Similarity	0.7466	NPC321505
Intermediate Similarity	0.7466	NPC179825
Intermediate Similarity	0.745	NPC26601
Intermediate Similarity	0.7442	NPC81067
Intermediate Similarity	0.7442	NPC9341
Intermediate Similarity	0.744	NPC65855
Intermediate Similarity	0.744	NPC292758
Intermediate Similarity	0.7419	NPC186469
Intermediate Similarity	0.7417	NPC323443
Intermediate Similarity	0.7417	NPC180756
Intermediate Similarity	0.7415	NPC135538
Intermediate Similarity	0.7415	NPC428
Intermediate Similarity	0.7415	NPC130941
Intermediate Similarity	0.7415	NPC476571
Intermediate Similarity	0.7415	NPC246587
Intermediate Similarity	0.7415	NPC24233
Intermediate Similarity	0.7415	NPC475959
Intermediate Similarity	0.7415	NPC147390
Intermediate Similarity	0.7413	NPC323204
Intermediate Similarity	0.741	NPC266425
Intermediate Similarity	0.7407	NPC320242
Intermediate Similarity	0.7403	NPC233650
Intermediate Similarity	0.7403	NPC475393
Intermediate Similarity	0.7398	NPC470393
Intermediate Similarity	0.7385	NPC25648
Intermediate Similarity	0.7381	NPC475852
Intermediate Similarity	0.7381	NPC95977
Intermediate Similarity	0.7365	NPC477565
Intermediate Similarity	0.7365	NPC103379
Intermediate Similarity	0.7364	NPC47194
Intermediate Similarity	0.736	NPC75440
Intermediate Similarity	0.7355	NPC134858
Intermediate Similarity	0.7355	NPC169743
Intermediate Similarity	0.7353	NPC301713
Intermediate Similarity	0.7351	NPC187022
Intermediate Similarity	0.7351	NPC80129
Intermediate Similarity	0.7351	NPC76079
Intermediate Similarity	0.735	NPC321956
Intermediate Similarity	0.7348	NPC53596
Intermediate Similarity	0.7348	NPC289330
Intermediate Similarity	0.7348	NPC471308
Intermediate Similarity	0.7348	NPC160120
Intermediate Similarity	0.7348	NPC17388
Intermediate Similarity	0.7344	NPC165106
Intermediate Similarity	0.7339	NPC135464
Intermediate Similarity	0.7339	NPC92623
Intermediate Similarity	0.7338	NPC474200
Intermediate Similarity	0.7338	NPC274732
Intermediate Similarity	0.7338	NPC471953
Intermediate Similarity	0.7333	NPC294156
Intermediate Similarity	0.7333	NPC470161
Intermediate Similarity	0.7333	NPC256015
Intermediate Similarity	0.7329	NPC145304
Intermediate Similarity	0.7319	NPC126859
Intermediate Similarity	0.7319	NPC89769
Intermediate Similarity	0.7319	NPC259665
Intermediate Similarity	0.7317	NPC38079
Intermediate Similarity	0.7317	NPC108875
Intermediate Similarity	0.7315	NPC97221
Intermediate Similarity	0.7315	NPC192768
Intermediate Similarity	0.7315	NPC88249
Intermediate Similarity	0.7315	NPC274026
Intermediate Similarity	0.7315	NPC220858
Intermediate Similarity	0.7315	NPC151895
Intermediate Similarity	0.7313	NPC100099
Intermediate Similarity	0.7313	NPC174977
Intermediate Similarity	0.7313	NPC36016
Intermediate Similarity	0.7313	NPC298486
Intermediate Similarity	0.7313	NPC255026
Intermediate Similarity	0.7308	NPC256012
Intermediate Similarity	0.7308	NPC250846
Intermediate Similarity	0.7308	NPC240841
Intermediate Similarity	0.7308	NPC268503
Intermediate Similarity	0.7308	NPC42549
Intermediate Similarity	0.7308	NPC317272
Intermediate Similarity	0.7303	NPC146288
Intermediate Similarity	0.7302	NPC265211
Intermediate Similarity	0.7302	NPC306045
Intermediate Similarity	0.7297	NPC471032
Intermediate Similarity	0.7297	NPC470935
Intermediate Similarity	0.7273	NPC474320
Intermediate Similarity	0.7273	NPC100870
Intermediate Similarity	0.7273	NPC231572
Intermediate Similarity	0.7273	NPC471576
Intermediate Similarity	0.7267	NPC476568
Intermediate Similarity	0.7266	NPC290353
Intermediate Similarity	0.7266	NPC42911
Intermediate Similarity	0.7266	NPC153795
Intermediate Similarity	0.7265	NPC71853
Intermediate Similarity	0.7261	NPC210140
Intermediate Similarity	0.7261	NPC150879
Intermediate Similarity	0.7259	NPC38761
Intermediate Similarity	0.7259	NPC76465
Intermediate Similarity	0.7258	NPC473855
Intermediate Similarity	0.7258	NPC233396
Intermediate Similarity	0.7258	NPC154899
Intermediate Similarity	0.7255	NPC476572
Intermediate Similarity	0.7252	NPC323948
Intermediate Similarity	0.7248	NPC60538
Intermediate Similarity	0.7248	NPC207824
Intermediate Similarity	0.7239	NPC126935
Intermediate Similarity	0.7239	NPC54972
Intermediate Similarity	0.7239	NPC312713
Intermediate Similarity	0.7239	NPC57268
Intermediate Similarity	0.7239	NPC475839
Intermediate Similarity	0.7239	NPC216929
Intermediate Similarity	0.7239	NPC172676
Intermediate Similarity	0.7239	NPC65933
Intermediate Similarity	0.7237	NPC204828
Intermediate Similarity	0.7237	NPC276588
Intermediate Similarity	0.7237	NPC295691
Intermediate Similarity	0.7237	NPC39701
Intermediate Similarity	0.7237	NPC54379
Intermediate Similarity	0.7237	NPC41178
Intermediate Similarity	0.7237	NPC189266
Intermediate Similarity	0.7237	NPC172765
Intermediate Similarity	0.7237	NPC278799
Intermediate Similarity	0.7237	NPC207757
Intermediate Similarity	0.7237	NPC249797
Intermediate Similarity	0.7237	NPC244112
Intermediate Similarity	0.7237	NPC110416
Intermediate Similarity	0.7237	NPC2413
Intermediate Similarity	0.7237	NPC469817
Intermediate Similarity	0.7237	NPC138487
Intermediate Similarity	0.7237	NPC193949
Intermediate Similarity	0.7237	NPC99659
Intermediate Similarity	0.7237	NPC325871

Drug Structure

NPD7258 OpenBabel08211711362D 32 35 0 0 0 0 0 0 0 0999 V2000 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 -2.5981 -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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 -5.1962 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 1.7321 -0.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 24 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 24 2 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 30 1 0 0 0 0 21 30 1 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004154
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	656768
ChEBI
CAS Number

Drug Properties

Molecular Weight	429.27
ALogP	-1.3044
MLogP	4.32
XLogP	9.222
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	21.7
RO5 Violation	1