NPASS drugs

Drug Information

Drug ID:	NPD7291
Drug Name:	pumafentrine
Molecular Formula:	C29H39N3O3
Canonical SMILES:	CCOc1cc2[C@@H]3CN(C)CC[C@@H]3N=C(c2cc1OC)c1ccc(cc1)C(=O)N(C(C)C)C(C)C
Standard InCHI:	InChI=1S/C29H39N3O3/c1-8-35-27-15-22-23(16-26(27)34-7)28(30-25-13-14-31(6)17-24(22)25)20-9-11-21(12-10-20)29(33)32(18(2)3)19(4)5/h9-12,15-16,18-19,24-25H,8,13-14,17H2,1-7H3/t24-,25-/m0/s1
Standard InCHIKey:	CVDXFPBVOIERBH-DQEYMECFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7291

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	247
0.1-0.2	1161
0.2-0.3	3693
0.3-0.4	8656
0.4-0.5	3195
0.5-0.6	10945
0.6-0.7	2688
0.7-0.8	301
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	0.8208	NPC216816
Intermediate Similarity	0.8167	NPC222524
Intermediate Similarity	0.8129	NPC58661
Intermediate Similarity	0.807	NPC476568
Intermediate Similarity	0.7965	NPC119669
Intermediate Similarity	0.7895	NPC477258
Intermediate Similarity	0.7889	NPC66573
Intermediate Similarity	0.7865	NPC476569
Intermediate Similarity	0.7861	NPC477259
Intermediate Similarity	0.7861	NPC169387
Intermediate Similarity	0.7849	NPC116007
Intermediate Similarity	0.7819	NPC208890
Intermediate Similarity	0.7796	NPC476202
Intermediate Similarity	0.7791	NPC470019
Intermediate Similarity	0.7742	NPC195538
Intermediate Similarity	0.7738	NPC314682
Intermediate Similarity	0.7713	NPC249996
Intermediate Similarity	0.7692	NPC188163
Intermediate Similarity	0.7692	NPC328750
Intermediate Similarity	0.7692	NPC213206
Intermediate Similarity	0.7692	NPC474915
Intermediate Similarity	0.7688	NPC27887
Intermediate Similarity	0.7684	NPC247639
Intermediate Similarity	0.7684	NPC25084
Intermediate Similarity	0.766	NPC83511
Intermediate Similarity	0.7654	NPC135006
Intermediate Similarity	0.765	NPC164608
Intermediate Similarity	0.7622	NPC207721
Intermediate Similarity	0.7611	NPC153631
Intermediate Similarity	0.7602	NPC128019
Intermediate Similarity	0.7602	NPC476567
Intermediate Similarity	0.7602	NPC136860
Intermediate Similarity	0.7586	NPC7467
Intermediate Similarity	0.7577	NPC24228
Intermediate Similarity	0.7577	NPC234318
Intermediate Similarity	0.7557	NPC476579
Intermediate Similarity	0.7549	NPC38964
Intermediate Similarity	0.7543	NPC92541
Intermediate Similarity	0.7543	NPC219162
Intermediate Similarity	0.7538	NPC71124
Intermediate Similarity	0.7529	NPC210437
Intermediate Similarity	0.7529	NPC16107
Intermediate Similarity	0.7529	NPC51957
Intermediate Similarity	0.7529	NPC476144
Intermediate Similarity	0.7529	NPC106295
Intermediate Similarity	0.7514	NPC185838
Intermediate Similarity	0.7513	NPC102760
Intermediate Similarity	0.75	NPC241055
Intermediate Similarity	0.7487	NPC32064
Intermediate Similarity	0.7486	NPC57512
Intermediate Similarity	0.7485	NPC266425
Intermediate Similarity	0.7476	NPC82056
Intermediate Similarity	0.7473	NPC475393
Intermediate Similarity	0.7461	NPC41122
Intermediate Similarity	0.7461	NPC318805
Intermediate Similarity	0.7459	NPC475780
Intermediate Similarity	0.7458	NPC326316
Intermediate Similarity	0.7458	NPC81733
Intermediate Similarity	0.7437	NPC207971
Intermediate Similarity	0.7435	NPC214629
Intermediate Similarity	0.7432	NPC231198
Intermediate Similarity	0.743	NPC187022
Intermediate Similarity	0.743	NPC80129
Intermediate Similarity	0.7429	NPC253883
Intermediate Similarity	0.7429	NPC90844
Intermediate Similarity	0.7429	NPC191376
Intermediate Similarity	0.7429	NPC144863
Intermediate Similarity	0.7429	NPC321505
Intermediate Similarity	0.7429	NPC179825
Intermediate Similarity	0.7429	NPC95075
Intermediate Similarity	0.7427	NPC313327
Intermediate Similarity	0.7419	NPC227683
Intermediate Similarity	0.7416	NPC476580
Intermediate Similarity	0.7411	NPC5374
Intermediate Similarity	0.7411	NPC267414
Intermediate Similarity	0.7407	NPC220961
Intermediate Similarity	0.7405	NPC473748
Intermediate Similarity	0.7403	NPC477080
Intermediate Similarity	0.74	NPC268077
Intermediate Similarity	0.7396	NPC124626
Intermediate Similarity	0.7394	NPC35680
Intermediate Similarity	0.7391	NPC317272
Intermediate Similarity	0.7391	NPC268503
Intermediate Similarity	0.7391	NPC42549
Intermediate Similarity	0.7391	NPC240841
Intermediate Similarity	0.7391	NPC256012
Intermediate Similarity	0.7391	NPC250846
Intermediate Similarity	0.7386	NPC428
Intermediate Similarity	0.7386	NPC246587
Intermediate Similarity	0.7386	NPC24233
Intermediate Similarity	0.7386	NPC130941
Intermediate Similarity	0.7386	NPC135538
Intermediate Similarity	0.7386	NPC475959
Intermediate Similarity	0.7386	NPC147390
Intermediate Similarity	0.7386	NPC476571
Intermediate Similarity	0.7385	NPC85381
Intermediate Similarity	0.7382	NPC276120
Intermediate Similarity	0.736	NPC85747
Intermediate Similarity	0.736	NPC8337
Intermediate Similarity	0.7351	NPC284842
Intermediate Similarity	0.7333	NPC254957
Intermediate Similarity	0.733	NPC138083
Intermediate Similarity	0.733	NPC476151
Intermediate Similarity	0.7326	NPC303581
Intermediate Similarity	0.7326	NPC67978
Intermediate Similarity	0.7314	NPC130926
Intermediate Similarity	0.7312	NPC86469
Intermediate Similarity	0.7308	NPC118804
Intermediate Similarity	0.7303	NPC220858
Intermediate Similarity	0.7303	NPC192768
Intermediate Similarity	0.7303	NPC97221
Intermediate Similarity	0.7303	NPC478189
Intermediate Similarity	0.7303	NPC151895
Intermediate Similarity	0.7303	NPC88249
Intermediate Similarity	0.7302	NPC241704
Intermediate Similarity	0.7293	NPC146288
Intermediate Similarity	0.7293	NPC133817
Intermediate Similarity	0.7293	NPC476443
Intermediate Similarity	0.7282	NPC475597
Intermediate Similarity	0.7282	NPC473716
Intermediate Similarity	0.7282	NPC226708
Intermediate Similarity	0.7277	NPC115906
Intermediate Similarity	0.7273	NPC215098
Intermediate Similarity	0.7273	NPC290404
Intermediate Similarity	0.7273	NPC70290
Intermediate Similarity	0.7273	NPC46744
Intermediate Similarity	0.7273	NPC14622
Intermediate Similarity	0.7273	NPC124302
Intermediate Similarity	0.7273	NPC73020
Intermediate Similarity	0.7259	NPC149962
Intermediate Similarity	0.7253	NPC476572
Intermediate Similarity	0.7249	NPC308267
Intermediate Similarity	0.7247	NPC103379
Intermediate Similarity	0.7247	NPC477565
Intermediate Similarity	0.7247	NPC60538
Intermediate Similarity	0.7247	NPC207824
Intermediate Similarity	0.7243	NPC168409
Intermediate Similarity	0.7241	NPC308943
Intermediate Similarity	0.7238	NPC204828
Intermediate Similarity	0.7238	NPC276588
Intermediate Similarity	0.7238	NPC54379
Intermediate Similarity	0.7238	NPC295691
Intermediate Similarity	0.7238	NPC39701
Intermediate Similarity	0.7238	NPC41178
Intermediate Similarity	0.7238	NPC189266
Intermediate Similarity	0.7238	NPC172765
Intermediate Similarity	0.7238	NPC278799
Intermediate Similarity	0.7238	NPC207757
Intermediate Similarity	0.7238	NPC249797
Intermediate Similarity	0.7238	NPC244112
Intermediate Similarity	0.7238	NPC184026
Intermediate Similarity	0.7238	NPC110416
Intermediate Similarity	0.7238	NPC2413
Intermediate Similarity	0.7238	NPC469817
Intermediate Similarity	0.7238	NPC138487
Intermediate Similarity	0.7238	NPC193949
Intermediate Similarity	0.7238	NPC99659
Intermediate Similarity	0.7238	NPC325871
Intermediate Similarity	0.7238	NPC216459
Intermediate Similarity	0.7238	NPC127674
Intermediate Similarity	0.7238	NPC5238
Intermediate Similarity	0.7234	NPC317145
Intermediate Similarity	0.7234	NPC10908
Intermediate Similarity	0.7234	NPC227060
Intermediate Similarity	0.7234	NPC198498
Intermediate Similarity	0.7234	NPC63646
Intermediate Similarity	0.7234	NPC115284
Intermediate Similarity	0.7234	NPC276890
Intermediate Similarity	0.7234	NPC76682
Intermediate Similarity	0.7234	NPC317439
Intermediate Similarity	0.7225	NPC99723
Intermediate Similarity	0.7225	NPC32154
Intermediate Similarity	0.7222	NPC144314
Intermediate Similarity	0.7222	NPC210148
Intermediate Similarity	0.7222	NPC26601
Intermediate Similarity	0.7222	NPC233029
Intermediate Similarity	0.7216	NPC471650
Intermediate Similarity	0.7213	NPC106786
Intermediate Similarity	0.7202	NPC160193
Intermediate Similarity	0.72	NPC226652
Intermediate Similarity	0.72	NPC72788
Intermediate Similarity	0.72	NPC314100
Intermediate Similarity	0.72	NPC120671
Intermediate Similarity	0.7198	NPC126519
Intermediate Similarity	0.7198	NPC170503
Intermediate Similarity	0.7198	NPC180756
Intermediate Similarity	0.7198	NPC203784
Intermediate Similarity	0.7198	NPC323443
Intermediate Similarity	0.7196	NPC129518
Intermediate Similarity	0.7196	NPC41376
Intermediate Similarity	0.7196	NPC12424
Intermediate Similarity	0.7196	NPC251580
Intermediate Similarity	0.7193	NPC11147
Intermediate Similarity	0.7189	NPC233650
Intermediate Similarity	0.7189	NPC59567
Intermediate Similarity	0.7188	NPC298339
Intermediate Similarity	0.7186	NPC50548
Intermediate Similarity	0.7184	NPC470925
Intermediate Similarity	0.7182	NPC470708
Intermediate Similarity	0.7179	NPC29531

Drug Structure

NPD7291 OpenBabel08211711362D 35 38 0 0 1 0 0 0 0 0999 V2000 -0.8660 -4.5000 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 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 0.0000 -5.0000 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 2.5981 -0.5000 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 0.0000 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 6.0622 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 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 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 31 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 15 22 2 0 0 0 0 15 27 1 0 0 0 0 16 23 2 0 0 0 0 16 26 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 17 1 6 0 0 0 24 25 1 0 0 0 0 25 13 1 6 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 30 2 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006846
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.30
ALogP	-1.1071
MLogP	3.99
XLogP	4.904
HDA	4
HBD	0
Rotatable Bonds	15
TPSA	54.37
RO5 Violation	0