NPASS drugs

Drug Information

Drug ID:	NPD5718
Drug Name:	cutamesine
Molecular Formula:	C23H32N2O2
Canonical SMILES:	COc1cc(CCN2CCN(CC2)CCCc2ccccc2)ccc1OC
Standard InCHI:	InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
Standard InCHIKey:	UVSWWUWQVAQPJR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5718

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	161
0.1-0.2	1116
0.2-0.3	4503
0.3-0.4	8605
0.4-0.5	3544
0.5-0.6	8330
0.6-0.7	3636
0.7-0.8	913
0.8-0.85	68
0.85-0.9	14
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	0.8984	NPC172403
High Similarity	0.8872	NPC231884
High Similarity	0.8872	NPC167944
High Similarity	0.8872	NPC42793
High Similarity	0.8815	NPC314682
High Similarity	0.8797	NPC11147
High Similarity	0.875	NPC188163
High Similarity	0.875	NPC474915
High Similarity	0.875	NPC328750
High Similarity	0.875	NPC213206
High Similarity	0.8712	NPC118419
High Similarity	0.8702	NPC160193
High Similarity	0.8594	NPC298486
High Similarity	0.85	NPC185838
Intermediate Similarity	0.8489	NPC128019
Intermediate Similarity	0.8489	NPC136860
Intermediate Similarity	0.8489	NPC476567
Intermediate Similarity	0.8478	NPC323204
Intermediate Similarity	0.8473	NPC301713
Intermediate Similarity	0.8394	NPC193528
Intermediate Similarity	0.838	NPC210437
Intermediate Similarity	0.838	NPC321505
Intermediate Similarity	0.838	NPC106295
Intermediate Similarity	0.838	NPC476144
Intermediate Similarity	0.838	NPC51957
Intermediate Similarity	0.838	NPC179825
Intermediate Similarity	0.838	NPC476151
Intermediate Similarity	0.838	NPC16107
Intermediate Similarity	0.838	NPC191376
Intermediate Similarity	0.8322	NPC24233
Intermediate Similarity	0.8322	NPC476571
Intermediate Similarity	0.8322	NPC135538
Intermediate Similarity	0.8322	NPC147390
Intermediate Similarity	0.8322	NPC7467
Intermediate Similarity	0.8322	NPC475959
Intermediate Similarity	0.8322	NPC246587
Intermediate Similarity	0.8322	NPC428
Intermediate Similarity	0.8268	NPC120075
Intermediate Similarity	0.8264	NPC103379
Intermediate Similarity	0.8264	NPC477565
Intermediate Similarity	0.8264	NPC219162
Intermediate Similarity	0.8264	NPC92541
Intermediate Similarity	0.8239	NPC130926
Intermediate Similarity	0.8235	NPC160692
Intermediate Similarity	0.8188	NPC7018
Intermediate Similarity	0.8188	NPC131204
Intermediate Similarity	0.8188	NPC301050
Intermediate Similarity	0.8176	NPC247639
Intermediate Similarity	0.8176	NPC25084
Intermediate Similarity	0.8162	NPC214869
Intermediate Similarity	0.8151	NPC81733
Intermediate Similarity	0.8151	NPC326316
Intermediate Similarity	0.8138	NPC60538
Intermediate Similarity	0.8138	NPC207824
Intermediate Similarity	0.8129	NPC253429
Intermediate Similarity	0.8125	NPC95075
Intermediate Similarity	0.8125	NPC253883
Intermediate Similarity	0.8125	NPC90844
Intermediate Similarity	0.8125	NPC144863
Intermediate Similarity	0.8112	NPC145304
Intermediate Similarity	0.8108	NPC80129
Intermediate Similarity	0.8108	NPC187022
Intermediate Similarity	0.8088	NPC476570
Intermediate Similarity	0.8088	NPC114102
Intermediate Similarity	0.8082	NPC220858
Intermediate Similarity	0.8082	NPC192768
Intermediate Similarity	0.8082	NPC88249
Intermediate Similarity	0.8082	NPC97221
Intermediate Similarity	0.8082	NPC151895
Intermediate Similarity	0.8074	NPC155838
Intermediate Similarity	0.8071	NPC231572
Intermediate Similarity	0.8069	NPC130941
Intermediate Similarity	0.8027	NPC476568
Intermediate Similarity	0.8027	NPC76213
Intermediate Similarity	0.8027	NPC277669
Intermediate Similarity	0.8015	NPC262641
Intermediate Similarity	0.8015	NPC35961
Intermediate Similarity	0.8015	NPC52029
Intermediate Similarity	0.8015	NPC195749
Intermediate Similarity	0.8	NPC153990
Intermediate Similarity	0.8	NPC252107
Intermediate Similarity	0.8	NPC220923
Intermediate Similarity	0.7987	NPC93593
Intermediate Similarity	0.7987	NPC207757
Intermediate Similarity	0.7987	NPC249797
Intermediate Similarity	0.7987	NPC5238
Intermediate Similarity	0.7987	NPC41178
Intermediate Similarity	0.7987	NPC138487
Intermediate Similarity	0.7987	NPC295691
Intermediate Similarity	0.7987	NPC172765
Intermediate Similarity	0.7987	NPC110416
Intermediate Similarity	0.7987	NPC193949
Intermediate Similarity	0.7987	NPC278799
Intermediate Similarity	0.7987	NPC184026
Intermediate Similarity	0.7987	NPC204828
Intermediate Similarity	0.7987	NPC189266
Intermediate Similarity	0.7987	NPC276588
Intermediate Similarity	0.7987	NPC54379
Intermediate Similarity	0.7987	NPC2413
Intermediate Similarity	0.7987	NPC127674
Intermediate Similarity	0.7987	NPC216459
Intermediate Similarity	0.7987	NPC39701
Intermediate Similarity	0.7987	NPC469817
Intermediate Similarity	0.7986	NPC475828
Intermediate Similarity	0.7973	NPC210148
Intermediate Similarity	0.7973	NPC233029
Intermediate Similarity	0.7969	NPC47194
Intermediate Similarity	0.7959	NPC274026
Intermediate Similarity	0.7953	NPC165106
Intermediate Similarity	0.7947	NPC216816
Intermediate Similarity	0.7943	NPC210086
Intermediate Similarity	0.7939	NPC321133
Intermediate Similarity	0.7933	NPC146288
Intermediate Similarity	0.7931	NPC473934
Intermediate Similarity	0.7929	NPC416184
Intermediate Similarity	0.7929	NPC99078
Intermediate Similarity	0.7919	NPC2295
Intermediate Similarity	0.7919	NPC477564
Intermediate Similarity	0.7908	NPC475393
Intermediate Similarity	0.7907	NPC81067
Intermediate Similarity	0.7907	NPC9341
Intermediate Similarity	0.7905	NPC85747
Intermediate Similarity	0.7905	NPC476579
Intermediate Similarity	0.7905	NPC8337
Intermediate Similarity	0.7891	NPC211296
Intermediate Similarity	0.7881	NPC476572
Intermediate Similarity	0.7872	NPC470707
Intermediate Similarity	0.7872	NPC225745
Intermediate Similarity	0.7868	NPC251571
Intermediate Similarity	0.7868	NPC186898
Intermediate Similarity	0.7867	NPC325871
Intermediate Similarity	0.7867	NPC244112
Intermediate Similarity	0.7867	NPC99659
Intermediate Similarity	0.7857	NPC251454
Intermediate Similarity	0.7857	NPC73883
Intermediate Similarity	0.7857	NPC277042
Intermediate Similarity	0.7857	NPC180647
Intermediate Similarity	0.7857	NPC205178
Intermediate Similarity	0.7857	NPC136330
Intermediate Similarity	0.7857	NPC230698
Intermediate Similarity	0.7857	NPC196609
Intermediate Similarity	0.7857	NPC255817
Intermediate Similarity	0.7852	NPC148898
Intermediate Similarity	0.7852	NPC133011
Intermediate Similarity	0.7852	NPC26601
Intermediate Similarity	0.7852	NPC82285
Intermediate Similarity	0.7842	NPC285078
Intermediate Similarity	0.7842	NPC6854
Intermediate Similarity	0.7842	NPC325568
Intermediate Similarity	0.7842	NPC313737
Intermediate Similarity	0.7838	NPC13397
Intermediate Similarity	0.7836	NPC140359
Intermediate Similarity	0.7836	NPC13020
Intermediate Similarity	0.7832	NPC470925
Intermediate Similarity	0.7829	NPC475815
Intermediate Similarity	0.7829	NPC473264
Intermediate Similarity	0.782	NPC211992
Intermediate Similarity	0.7815	NPC170503
Intermediate Similarity	0.7815	NPC180756
Intermediate Similarity	0.7815	NPC126519
Intermediate Similarity	0.7815	NPC31311
Intermediate Similarity	0.7815	NPC234392
Intermediate Similarity	0.7815	NPC323443
Intermediate Similarity	0.7815	NPC203784
Intermediate Similarity	0.7806	NPC268503
Intermediate Similarity	0.7806	NPC42549
Intermediate Similarity	0.7806	NPC317272
Intermediate Similarity	0.7806	NPC250846
Intermediate Similarity	0.7806	NPC240841
Intermediate Similarity	0.7806	NPC256012
Intermediate Similarity	0.7805	NPC292792
Intermediate Similarity	0.7786	NPC167096
Intermediate Similarity	0.7778	NPC266753
Intermediate Similarity	0.7778	NPC477559
Intermediate Similarity	0.7778	NPC100478
Intermediate Similarity	0.7778	NPC27410
Intermediate Similarity	0.7778	NPC232924
Intermediate Similarity	0.7778	NPC166014
Intermediate Similarity	0.7778	NPC306902
Intermediate Similarity	0.7778	NPC222039
Intermediate Similarity	0.7778	NPC105513
Intermediate Similarity	0.7778	NPC160298
Intermediate Similarity	0.777	NPC93882
Intermediate Similarity	0.777	NPC130595
Intermediate Similarity	0.7755	NPC115144
Intermediate Similarity	0.7755	NPC277857
Intermediate Similarity	0.7748	NPC78733
Intermediate Similarity	0.7748	NPC76079
Intermediate Similarity	0.7746	NPC14600
Intermediate Similarity	0.7746	NPC312770
Intermediate Similarity	0.7746	NPC41473
Intermediate Similarity	0.7746	NPC160607
Intermediate Similarity	0.7746	NPC204848
Intermediate Similarity	0.7742	NPC121275
Intermediate Similarity	0.7742	NPC4138
Intermediate Similarity	0.7742	NPC284183
Intermediate Similarity	0.774	NPC5462
Intermediate Similarity	0.7733	NPC476580
Intermediate Similarity	0.7727	NPC474320
Intermediate Similarity	0.7727	NPC60186

Drug Structure

NPD5718 OpenBabel08211708292D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7321 1.0000 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 10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -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 9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 4.3301 -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 8.6603 -3.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000567
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.25
ALogP	0.0224
MLogP	3.55
XLogP	5.708
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	24.94
RO5 Violation	1