NPASS drugs

Drug Information

Drug ID:	NPD796
Drug Name:	Ulodesine
Molecular Formula:	C12H16N4O3
Canonical SMILES:	OC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2O
Standard InCHI:	InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
Standard InCHIKey:	AFNHHLILYQEHKK-BDAKNGLRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD796

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	476
0.1-0.2	9396
0.2-0.3	10506
0.3-0.4	6653
0.4-0.5	1914
0.5-0.6	1543
0.6-0.7	389
0.7-0.8	13
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	0.7783	NPC250178
Intermediate Similarity	0.7588	NPC472289
Intermediate Similarity	0.7455	NPC107160
Intermediate Similarity	0.7318	NPC130570
Intermediate Similarity	0.7293	NPC295452
Intermediate Similarity	0.7293	NPC171393
Intermediate Similarity	0.7256	NPC471603
Intermediate Similarity	0.7188	NPC322976
Intermediate Similarity	0.7188	NPC63338
Intermediate Similarity	0.7188	NPC324203
Intermediate Similarity	0.7143	NPC39092
Intermediate Similarity	0.7124	NPC160666
Intermediate Similarity	0.7083	NPC5145
Remote Similarity	0.6995	NPC132680
Remote Similarity	0.6995	NPC269919
Remote Similarity	0.6986	NPC282247
Remote Similarity	0.6979	NPC63562
Remote Similarity	0.6967	NPC192315
Remote Similarity	0.6934	NPC476167
Remote Similarity	0.693	NPC470500
Remote Similarity	0.6901	NPC74619
Remote Similarity	0.6901	NPC150447
Remote Similarity	0.69	NPC476451
Remote Similarity	0.6884	NPC164664
Remote Similarity	0.6884	NPC222174
Remote Similarity	0.6884	NPC256828
Remote Similarity	0.6853	NPC263439
Remote Similarity	0.6847	NPC8022
Remote Similarity	0.6847	NPC470799
Remote Similarity	0.6829	NPC48938
Remote Similarity	0.6827	NPC230805
Remote Similarity	0.6826	NPC21461
Remote Similarity	0.6806	NPC103388
Remote Similarity	0.679	NPC63109
Remote Similarity	0.6777	NPC84853
Remote Similarity	0.6766	NPC477861
Remote Similarity	0.675	NPC472066
Remote Similarity	0.675	NPC472031
Remote Similarity	0.675	NPC472067
Remote Similarity	0.6736	NPC472068
Remote Similarity	0.6736	NPC471891
Remote Similarity	0.6732	NPC477633
Remote Similarity	0.6714	NPC242209
Remote Similarity	0.6697	NPC475070
Remote Similarity	0.6696	NPC6215
Remote Similarity	0.6696	NPC323244
Remote Similarity	0.6683	NPC476688
Remote Similarity	0.6683	NPC211187
Remote Similarity	0.6683	NPC105758
Remote Similarity	0.6683	NPC162268
Remote Similarity	0.6683	NPC476686
Remote Similarity	0.6682	NPC208751
Remote Similarity	0.668	NPC477634
Remote Similarity	0.6667	NPC314954
Remote Similarity	0.6667	NPC304926
Remote Similarity	0.6667	NPC476041
Remote Similarity	0.6667	NPC19872
Remote Similarity	0.6653	NPC30540
Remote Similarity	0.6652	NPC50511
Remote Similarity	0.6652	NPC328924
Remote Similarity	0.6651	NPC324149
Remote Similarity	0.6639	NPC473312
Remote Similarity	0.6638	NPC69843
Remote Similarity	0.6637	NPC26679
Remote Similarity	0.6633	NPC224632
Remote Similarity	0.6621	NPC472259
Remote Similarity	0.662	NPC187558
Remote Similarity	0.6619	NPC46580
Remote Similarity	0.6597	NPC81175
Remote Similarity	0.6595	NPC156003
Remote Similarity	0.6584	NPC278874
Remote Similarity	0.6582	NPC52238
Remote Similarity	0.6581	NPC469554
Remote Similarity	0.658	NPC132631
Remote Similarity	0.658	NPC103687
Remote Similarity	0.6577	NPC185782
Remote Similarity	0.6571	NPC171171
Remote Similarity	0.6566	NPC212742
Remote Similarity	0.6553	NPC96890
Remote Similarity	0.655	NPC473317
Remote Similarity	0.6548	NPC313754
Remote Similarity	0.6548	NPC311197
Remote Similarity	0.6548	NPC54320
Remote Similarity	0.6544	NPC18487
Remote Similarity	0.654	NPC254762
Remote Similarity	0.6538	NPC477891
Remote Similarity	0.6538	NPC314394
Remote Similarity	0.6524	NPC314002
Remote Similarity	0.6522	NPC42979
Remote Similarity	0.652	NPC238945
Remote Similarity	0.6518	NPC320968
Remote Similarity	0.6518	NPC242923
Remote Similarity	0.6513	NPC282531
Remote Similarity	0.6507	NPC220765
Remote Similarity	0.6505	NPC224764
Remote Similarity	0.65	NPC25899
Remote Similarity	0.6488	NPC208060
Remote Similarity	0.6482	NPC138018
Remote Similarity	0.6482	NPC475870
Remote Similarity	0.6478	NPC470502
Remote Similarity	0.6476	NPC204717
Remote Similarity	0.6476	NPC477110
Remote Similarity	0.6473	NPC316756
Remote Similarity	0.6473	NPC184964
Remote Similarity	0.6468	NPC48192
Remote Similarity	0.6466	NPC125597
Remote Similarity	0.6463	NPC213530
Remote Similarity	0.6463	NPC193267
Remote Similarity	0.6463	NPC314882
Remote Similarity	0.6459	NPC161887
Remote Similarity	0.6459	NPC144114
Remote Similarity	0.6459	NPC219963
Remote Similarity	0.6456	NPC158055
Remote Similarity	0.6453	NPC49217
Remote Similarity	0.645	NPC470501
Remote Similarity	0.6445	NPC77101
Remote Similarity	0.6444	NPC41679
Remote Similarity	0.6444	NPC54981
Remote Similarity	0.6441	NPC101543
Remote Similarity	0.6438	NPC121772
Remote Similarity	0.6436	NPC102423
Remote Similarity	0.6425	NPC245816
Remote Similarity	0.6425	NPC476138
Remote Similarity	0.6422	NPC470503
Remote Similarity	0.6419	NPC99666
Remote Similarity	0.6413	NPC316403
Remote Similarity	0.6413	NPC473362
Remote Similarity	0.6413	NPC166492
Remote Similarity	0.6411	NPC325705
Remote Similarity	0.6411	NPC52831
Remote Similarity	0.641	NPC110151
Remote Similarity	0.641	NPC220523
Remote Similarity	0.6407	NPC310118
Remote Similarity	0.6403	NPC315467
Remote Similarity	0.64	NPC41982
Remote Similarity	0.6398	NPC284678
Remote Similarity	0.6396	NPC470505
Remote Similarity	0.6388	NPC471080
Remote Similarity	0.6388	NPC469592
Remote Similarity	0.6384	NPC314957
Remote Similarity	0.638	NPC470678
Remote Similarity	0.6377	NPC317054
Remote Similarity	0.6376	NPC77555
Remote Similarity	0.6376	NPC472285
Remote Similarity	0.6376	NPC267928
Remote Similarity	0.6373	NPC168702
Remote Similarity	0.6373	NPC125659
Remote Similarity	0.6368	NPC188387
Remote Similarity	0.6368	NPC163421
Remote Similarity	0.6368	NPC15102
Remote Similarity	0.6364	NPC249040
Remote Similarity	0.636	NPC478006
Remote Similarity	0.6359	NPC252590
Remote Similarity	0.6351	NPC200836
Remote Similarity	0.6347	NPC265576
Remote Similarity	0.6341	NPC477635
Remote Similarity	0.6341	NPC477630
Remote Similarity	0.634	NPC476492
Remote Similarity	0.6337	NPC131718
Remote Similarity	0.6336	NPC471506
Remote Similarity	0.6335	NPC54537
Remote Similarity	0.6335	NPC232727
Remote Similarity	0.6333	NPC28945
Remote Similarity	0.6332	NPC288349
Remote Similarity	0.6329	NPC313791
Remote Similarity	0.6327	NPC113369
Remote Similarity	0.6326	NPC3715
Remote Similarity	0.6324	NPC261595
Remote Similarity	0.6324	NPC33382
Remote Similarity	0.632	NPC313804
Remote Similarity	0.632	NPC315804
Remote Similarity	0.6318	NPC182222
Remote Similarity	0.6316	NPC477610
Remote Similarity	0.6316	NPC54744
Remote Similarity	0.6314	NPC478010
Remote Similarity	0.6314	NPC478009
Remote Similarity	0.6313	NPC474177
Remote Similarity	0.6313	NPC106937
Remote Similarity	0.6313	NPC226202
Remote Similarity	0.6311	NPC71238
Remote Similarity	0.6311	NPC116555
Remote Similarity	0.6306	NPC473761
Remote Similarity	0.6303	NPC266551
Remote Similarity	0.6303	NPC233936
Remote Similarity	0.6301	NPC156704
Remote Similarity	0.63	NPC239737
Remote Similarity	0.6298	NPC319232
Remote Similarity	0.6298	NPC24370
Remote Similarity	0.6293	NPC321458
Remote Similarity	0.6293	NPC324033
Remote Similarity	0.629	NPC176538
Remote Similarity	0.6288	NPC250835
Remote Similarity	0.6287	NPC326363
Remote Similarity	0.6287	NPC115595
Remote Similarity	0.6284	NPC133366
Remote Similarity	0.6284	NPC326634
Remote Similarity	0.6283	NPC80596
Remote Similarity	0.6282	NPC167908
Remote Similarity	0.6281	NPC469975
Remote Similarity	0.6278	NPC53144

Drug Structure

NPD796 OpenBabel08201723412D 23 25 0 0 1 0 0 0 0 0999 V2000 2.9401 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3651 2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 1.4197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2718 0.5062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9890 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 1.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 0.0000 N 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 4.6627 0.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 2.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 0.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 2.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8651 1.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -0.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 8 5 1 6 0 0 0 8 9 1 0 0 0 0 9 18 1 1 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000065; DIB005988; DNC008301
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	447268
ChEBI
CAS Number

Drug Properties

Molecular Weight	264.12
ALogP	-2.0982
MLogP	2.01
XLogP	-1.125
HDA	6
HBD	4
Rotatable Bonds	6
TPSA	105.5
RO5 Violation	0