NPASS drugs

Drug Information

Drug ID:	NPD3487
Drug Name:	Telenzepine
Molecular Formula:	C19H22N4O2S
Canonical SMILES:	CN1CCN(CC1)CC(=O)N1c2ccccc2N=C(c2c1c(C)sc2)O
Standard InCHI:	InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)
Standard InCHIKey:	VSWPGAIWKHPTKX-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3487

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	216
0.1-0.2	2761
0.2-0.3	10169
0.3-0.4	12509
0.4-0.5	3484
0.5-0.6	1692
0.6-0.7	59
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6995	NPC143325
Remote Similarity	0.6683	NPC471741
Remote Similarity	0.6667	NPC254798
Remote Similarity	0.6667	NPC471132
Remote Similarity	0.6646	NPC184437
Remote Similarity	0.6584	NPC476950
Remote Similarity	0.6464	NPC471130
Remote Similarity	0.6444	NPC88970
Remote Similarity	0.6437	NPC321617
Remote Similarity	0.6383	NPC249662
Remote Similarity	0.6358	NPC470824
Remote Similarity	0.635	NPC182507
Remote Similarity	0.6335	NPC96016
Remote Similarity	0.6325	NPC476685
Remote Similarity	0.6325	NPC476687
Remote Similarity	0.6325	NPC476689
Remote Similarity	0.631	NPC471743
Remote Similarity	0.6289	NPC122427
Remote Similarity	0.6289	NPC329961
Remote Similarity	0.6287	NPC214827
Remote Similarity	0.6287	NPC314930
Remote Similarity	0.6286	NPC13470
Remote Similarity	0.6264	NPC289776
Remote Similarity	0.6264	NPC191863
Remote Similarity	0.6264	NPC133470
Remote Similarity	0.625	NPC49051
Remote Similarity	0.623	NPC476118
Remote Similarity	0.6224	NPC165538
Remote Similarity	0.6215	NPC288445
Remote Similarity	0.6209	NPC27904
Remote Similarity	0.6195	NPC475024
Remote Similarity	0.6186	NPC238242
Remote Similarity	0.6176	NPC325599
Remote Similarity	0.6175	NPC476231
Remote Similarity	0.6149	NPC88121
Remote Similarity	0.614	NPC29702
Remote Similarity	0.6127	NPC468984
Remote Similarity	0.6127	NPC470301
Remote Similarity	0.6126	NPC168486
Remote Similarity	0.6126	NPC222592
Remote Similarity	0.6121	NPC478141
Remote Similarity	0.6119	NPC313421
Remote Similarity	0.6114	NPC470003
Remote Similarity	0.6114	NPC302235
Remote Similarity	0.6108	NPC473417
Remote Similarity	0.6096	NPC91895
Remote Similarity	0.6096	NPC478030
Remote Similarity	0.6087	NPC14877
Remote Similarity	0.6087	NPC475350
Remote Similarity	0.6087	NPC145178
Remote Similarity	0.6077	NPC251036
Remote Similarity	0.6071	NPC188104
Remote Similarity	0.6066	NPC471122
Remote Similarity	0.6064	NPC158129
Remote Similarity	0.6054	NPC189116
Remote Similarity	0.6048	NPC212125
Remote Similarity	0.6038	NPC79386
Remote Similarity	0.6012	NPC226662
Remote Similarity	0.6011	NPC299594
Remote Similarity	0.599	NPC212213
Remote Similarity	0.5989	NPC472114
Remote Similarity	0.5989	NPC472115
Remote Similarity	0.5979	NPC243058
Remote Similarity	0.5973	NPC477516
Remote Similarity	0.5968	NPC328270
Remote Similarity	0.5957	NPC315388
Remote Similarity	0.5955	NPC470440
Remote Similarity	0.5949	NPC203635
Remote Similarity	0.5949	NPC471742
Remote Similarity	0.5938	NPC14325
Remote Similarity	0.5938	NPC28848
Remote Similarity	0.5936	NPC471124
Remote Similarity	0.593	NPC129909
Remote Similarity	0.5928	NPC250476
Remote Similarity	0.5924	NPC193370
Remote Similarity	0.5922	NPC75498
Remote Similarity	0.5917	NPC300315
Remote Similarity	0.5899	NPC128237
Remote Similarity	0.5899	NPC83790
Remote Similarity	0.5891	NPC470787
Remote Similarity	0.5891	NPC472539
Remote Similarity	0.5891	NPC472540
Remote Similarity	0.5888	NPC90415
Remote Similarity	0.5886	NPC204156
Remote Similarity	0.5885	NPC134586
Remote Similarity	0.5882	NPC271734
Remote Similarity	0.5877	NPC124636
Remote Similarity	0.5876	NPC24864
Remote Similarity	0.5876	NPC471680
Remote Similarity	0.5873	NPC24990
Remote Similarity	0.5862	NPC89489
Remote Similarity	0.5862	NPC472541
Remote Similarity	0.5862	NPC328029
Remote Similarity	0.5862	NPC472542
Remote Similarity	0.5858	NPC306397
Remote Similarity	0.5855	NPC211997
Remote Similarity	0.5855	NPC219848
Remote Similarity	0.5853	NPC216221
Remote Similarity	0.5851	NPC471178
Remote Similarity	0.585	NPC92803
Remote Similarity	0.5847	NPC281094
Remote Similarity	0.5843	NPC320863
Remote Similarity	0.5842	NPC476103
Remote Similarity	0.5842	NPC294693
Remote Similarity	0.5833	NPC469938
Remote Similarity	0.5833	NPC239954
Remote Similarity	0.5829	NPC124542
Remote Similarity	0.5829	NPC61435
Remote Similarity	0.5829	NPC18890
Remote Similarity	0.5829	NPC471177
Remote Similarity	0.5829	NPC59779
Remote Similarity	0.5825	NPC256268
Remote Similarity	0.5825	NPC471944
Remote Similarity	0.582	NPC98187
Remote Similarity	0.582	NPC182131
Remote Similarity	0.5816	NPC161143
Remote Similarity	0.5813	NPC296163
Remote Similarity	0.5812	NPC471648
Remote Similarity	0.581	NPC471323
Remote Similarity	0.5808	NPC94752
Remote Similarity	0.5806	NPC77022
Remote Similarity	0.5802	NPC147957
Remote Similarity	0.5801	NPC300596
Remote Similarity	0.5801	NPC237649
Remote Similarity	0.5798	NPC478182
Remote Similarity	0.5795	NPC166169
Remote Similarity	0.5795	NPC91179
Remote Similarity	0.5792	NPC198673
Remote Similarity	0.5789	NPC231382
Remote Similarity	0.5787	NPC478040
Remote Similarity	0.5781	NPC161861
Remote Similarity	0.5781	NPC471294
Remote Similarity	0.5779	NPC206251
Remote Similarity	0.5779	NPC74382
Remote Similarity	0.5775	NPC68650
Remote Similarity	0.5773	NPC326575
Remote Similarity	0.5773	NPC161242
Remote Similarity	0.5771	NPC473763
Remote Similarity	0.5771	NPC122553
Remote Similarity	0.5771	NPC117244
Remote Similarity	0.5769	NPC53144
Remote Similarity	0.5769	NPC200836
Remote Similarity	0.5767	NPC31651
Remote Similarity	0.5767	NPC192209
Remote Similarity	0.5765	NPC165370
Remote Similarity	0.5763	NPC22082
Remote Similarity	0.5763	NPC186284
Remote Similarity	0.5756	NPC474916
Remote Similarity	0.5756	NPC53044
Remote Similarity	0.5756	NPC168911
Remote Similarity	0.5753	NPC104345
Remote Similarity	0.5746	NPC478186
Remote Similarity	0.5745	NPC194881
Remote Similarity	0.5744	NPC248462
Remote Similarity	0.5742	NPC472259
Remote Similarity	0.5738	NPC154602
Remote Similarity	0.5736	NPC470317
Remote Similarity	0.5736	NPC48938
Remote Similarity	0.5735	NPC66699
Remote Similarity	0.5734	NPC272174
Remote Similarity	0.5732	NPC37584
Remote Similarity	0.5732	NPC220698
Remote Similarity	0.5732	NPC20322
Remote Similarity	0.573	NPC238499
Remote Similarity	0.5729	NPC314573
Remote Similarity	0.5729	NPC311858
Remote Similarity	0.5729	NPC478077
Remote Similarity	0.5728	NPC192674
Remote Similarity	0.5722	NPC475607
Remote Similarity	0.5721	NPC211813
Remote Similarity	0.5721	NPC57398
Remote Similarity	0.5714	NPC25316
Remote Similarity	0.5714	NPC263485
Remote Similarity	0.5714	NPC149014
Remote Similarity	0.5714	NPC291610
Remote Similarity	0.5714	NPC229160
Remote Similarity	0.5714	NPC39822
Remote Similarity	0.5714	NPC15840
Remote Similarity	0.5708	NPC474896
Remote Similarity	0.5707	NPC317430
Remote Similarity	0.5707	NPC272483
Remote Similarity	0.5707	NPC228835
Remote Similarity	0.5706	NPC472243
Remote Similarity	0.5706	NPC476989
Remote Similarity	0.5701	NPC75726
Remote Similarity	0.5701	NPC110602
Remote Similarity	0.5701	NPC31385
Remote Similarity	0.5699	NPC141353
Remote Similarity	0.5699	NPC172937
Remote Similarity	0.5699	NPC94167
Remote Similarity	0.5698	NPC60553
Remote Similarity	0.5694	NPC295548
Remote Similarity	0.5694	NPC138562
Remote Similarity	0.5694	NPC322064
Remote Similarity	0.5692	NPC248454
Remote Similarity	0.5692	NPC476080
Remote Similarity	0.5692	NPC474081
Remote Similarity	0.5692	NPC475534
Remote Similarity	0.5691	NPC322644
Remote Similarity	0.5691	NPC25899

Drug Structure

NPD3487 OpenBabel08211703112D 27 30 0 0 0 0 0 0 0 0999 V2000 3.9962 -0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3823 2.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 2.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4939 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6205 0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 -0.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -0.8734 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 6.5089 2.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 1.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 0.6301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 2.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -1.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -1.8462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -1.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014902
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.15
ALogP	0.287
MLogP	2.78
XLogP	2.269
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	87.62
RO5 Violation	0