NPASS drugs

Drug Information

Drug ID:	NPD757
Drug Name:	Tirasemtiv
Molecular Formula:	C12H14N4O
Canonical SMILES:	CCC(n1c(O)nc2c1nc(C#C)cn2)CC
Standard InCHI:	InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
Standard InCHIKey:	RSQGZEAXODVTOL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD757

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	3018
0.1-0.2	23387
0.2-0.3	2684
0.3-0.4	1403
0.4-0.5	195
0.5-0.6	142
0.6-0.7	60
0.7-0.8	1
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
Intermediate Similarity	0.7304	NPC273327
Remote Similarity	0.696	NPC68938
Remote Similarity	0.6923	NPC326248
Remote Similarity	0.6923	NPC187191
Remote Similarity	0.6891	NPC476564
Remote Similarity	0.6783	NPC9639
Remote Similarity	0.678	NPC87981
Remote Similarity	0.678	NPC174114
Remote Similarity	0.672	NPC327613
Remote Similarity	0.6716	NPC104011
Remote Similarity	0.6613	NPC312187
Remote Similarity	0.6613	NPC4837
Remote Similarity	0.6599	NPC207633
Remote Similarity	0.6583	NPC476561
Remote Similarity	0.6562	NPC240084
Remote Similarity	0.6557	NPC155498
Remote Similarity	0.6535	NPC63433
Remote Similarity	0.6423	NPC119133
Remote Similarity	0.6393	NPC111132
Remote Similarity	0.6391	NPC109322
Remote Similarity	0.6377	NPC57279
Remote Similarity	0.635	NPC246193
Remote Similarity	0.6343	NPC180493
Remote Similarity	0.6343	NPC248007
Remote Similarity	0.6341	NPC476099
Remote Similarity	0.6321	NPC204104
Remote Similarity	0.6294	NPC317821
Remote Similarity	0.6281	NPC332382
Remote Similarity	0.6262	NPC270637
Remote Similarity	0.626	NPC10466
Remote Similarity	0.625	NPC303899
Remote Similarity	0.625	NPC256849
Remote Similarity	0.6241	NPC470140
Remote Similarity	0.6224	NPC210947
Remote Similarity	0.622	NPC47936
Remote Similarity	0.621	NPC18335
Remote Similarity	0.621	NPC476562
Remote Similarity	0.6187	NPC470138
Remote Similarity	0.6181	NPC161659
Remote Similarity	0.6181	NPC209525
Remote Similarity	0.617	NPC126634
Remote Similarity	0.6168	NPC100312
Remote Similarity	0.6154	NPC33996
Remote Similarity	0.6131	NPC180462
Remote Similarity	0.6119	NPC139776
Remote Similarity	0.6111	NPC470139
Remote Similarity	0.6111	NPC129756
Remote Similarity	0.6096	NPC229974
Remote Similarity	0.6096	NPC314152
Remote Similarity	0.6081	NPC164665
Remote Similarity	0.6081	NPC189068
Remote Similarity	0.6063	NPC75131
Remote Similarity	0.604	NPC219313
Remote Similarity	0.604	NPC309832
Remote Similarity	0.6016	NPC293163
Remote Similarity	0.6014	NPC107374
Remote Similarity	0.6014	NPC21448
Remote Similarity	0.6014	NPC144223
Remote Similarity	0.6014	NPC156461
Remote Similarity	0.6	NPC59314
Remote Similarity	0.6	NPC296437
Remote Similarity	0.597	NPC327579
Remote Similarity	0.596	NPC136349
Remote Similarity	0.5959	NPC470266
Remote Similarity	0.5954	NPC313547
Remote Similarity	0.5933	NPC269827
Remote Similarity	0.5915	NPC317054
Remote Similarity	0.5906	NPC89139
Remote Similarity	0.5897	NPC277608
Remote Similarity	0.5897	NPC262236
Remote Similarity	0.5894	NPC121222
Remote Similarity	0.5878	NPC476433
Remote Similarity	0.5878	NPC41958
Remote Similarity	0.5878	NPC476528
Remote Similarity	0.5871	NPC472834
Remote Similarity	0.587	NPC15566
Remote Similarity	0.5868	NPC51000
Remote Similarity	0.5867	NPC327477
Remote Similarity	0.5862	NPC76536
Remote Similarity	0.585	NPC185903
Remote Similarity	0.585	NPC286696
Remote Similarity	0.5845	NPC235501
Remote Similarity	0.5839	NPC476522
Remote Similarity	0.5839	NPC476520
Remote Similarity	0.5839	NPC474986
Remote Similarity	0.5839	NPC476013
Remote Similarity	0.5828	NPC476408
Remote Similarity	0.5817	NPC150853
Remote Similarity	0.5816	NPC14330
Remote Similarity	0.58	NPC476521
Remote Similarity	0.5796	NPC239737
Remote Similarity	0.5793	NPC320818
Remote Similarity	0.5789	NPC148385
Remote Similarity	0.5779	NPC185991
Remote Similarity	0.5779	NPC85689
Remote Similarity	0.5779	NPC161224
Remote Similarity	0.5779	NPC211025
Remote Similarity	0.5775	NPC287876
Remote Similarity	0.5762	NPC197068
Remote Similarity	0.5759	NPC195140
Remote Similarity	0.5753	NPC237812
Remote Similarity	0.5753	NPC18223
Remote Similarity	0.5743	NPC226184
Remote Similarity	0.5743	NPC167285
Remote Similarity	0.5743	NPC76544
Remote Similarity	0.5742	NPC472816
Remote Similarity	0.5742	NPC328479
Remote Similarity	0.5742	NPC321814
Remote Similarity	0.5735	NPC252603
Remote Similarity	0.5734	NPC25465
Remote Similarity	0.5733	NPC217656
Remote Similarity	0.5732	NPC52238
Remote Similarity	0.5724	NPC262926
Remote Similarity	0.5714	NPC326364
Remote Similarity	0.5705	NPC130586
Remote Similarity	0.5705	NPC164952
Remote Similarity	0.5705	NPC302778
Remote Similarity	0.5705	NPC212551
Remote Similarity	0.5704	NPC278549
Remote Similarity	0.5704	NPC189314
Remote Similarity	0.5696	NPC54320
Remote Similarity	0.5696	NPC313754
Remote Similarity	0.5696	NPC93365
Remote Similarity	0.5696	NPC311197
Remote Similarity	0.5686	NPC244700
Remote Similarity	0.5685	NPC61198
Remote Similarity	0.5669	NPC174802
Remote Similarity	0.5664	NPC243319
Remote Similarity	0.5662	NPC158847
Remote Similarity	0.5659	NPC222061
Remote Similarity	0.5633	NPC224076
Remote Similarity	0.5633	NPC472833

Drug Structure

External Identifiers

TTD	DNCL001597
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23729157
ChEBI
CAS Number

Drug Properties

Molecular Weight	230.12
ALogP	-0.206
MLogP	2.23
XLogP	1.782
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	63.83
RO5 Violation	0