NPASS drugs

Drug Information

Drug ID:	NPD534
Drug Name:	Forodesine Hydrochloride
Molecular Formula:	C11H14N4O4.ClH
Canonical SMILES:	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1ncnc2O.Cl
Standard InCHI:	InChI=1S/C11H14N4O4.ClH/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19;/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19);1H/t5-,7+,9-,10+;/m1./s1
Standard InCHIKey:	WEIAMZKHBCLFOG-QPAIBFMUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD534

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	413
0.1-0.2	4373
0.2-0.3	9690
0.3-0.4	11842
0.4-0.5	2306
0.5-0.6	1646
0.6-0.7	587
0.7-0.8	33
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	0.788	NPC250178
Intermediate Similarity	0.7619	NPC295452
Intermediate Similarity	0.7619	NPC171393
Intermediate Similarity	0.7578	NPC130570
Intermediate Similarity	0.7533	NPC160666
Intermediate Similarity	0.7524	NPC472289
Intermediate Similarity	0.7364	NPC471603
Intermediate Similarity	0.7352	NPC5145
Intermediate Similarity	0.733	NPC282247
Intermediate Similarity	0.7319	NPC39092
Intermediate Similarity	0.7315	NPC103388
Intermediate Similarity	0.7284	NPC74619
Intermediate Similarity	0.7249	NPC107160
Intermediate Similarity	0.7243	NPC192315
Intermediate Similarity	0.7222	NPC322976
Intermediate Similarity	0.7222	NPC324203
Intermediate Similarity	0.7222	NPC63338
Intermediate Similarity	0.7209	NPC476167
Intermediate Similarity	0.7202	NPC470500
Intermediate Similarity	0.7115	NPC48938
Intermediate Similarity	0.7111	NPC8022
Intermediate Similarity	0.7111	NPC470799
Intermediate Similarity	0.7102	NPC63109
Intermediate Similarity	0.7082	NPC21461
Intermediate Similarity	0.707	NPC242209
Intermediate Similarity	0.7067	NPC314394
Intermediate Similarity	0.7037	NPC208751
Intermediate Similarity	0.7035	NPC132680
Intermediate Similarity	0.7035	NPC269919
Intermediate Similarity	0.702	NPC63562
Intermediate Similarity	0.7017	NPC477861
Intermediate Similarity	0.701	NPC256828
Intermediate Similarity	0.7009	NPC476451
Remote Similarity	0.6983	NPC472068
Remote Similarity	0.6981	NPC46580
Remote Similarity	0.6968	NPC475070
Remote Similarity	0.6962	NPC477633
Remote Similarity	0.6948	NPC230805
Remote Similarity	0.6941	NPC19872
Remote Similarity	0.6935	NPC150447
Remote Similarity	0.693	NPC324149
Remote Similarity	0.6927	NPC164664
Remote Similarity	0.6923	NPC314954
Remote Similarity	0.6923	NPC156003
Remote Similarity	0.6914	NPC477634
Remote Similarity	0.6914	NPC471891
Remote Similarity	0.6897	NPC263439
Remote Similarity	0.6894	NPC69843
Remote Similarity	0.6886	NPC477110
Remote Similarity	0.688	NPC110151
Remote Similarity	0.688	NPC6215
Remote Similarity	0.6856	NPC476041
Remote Similarity	0.6856	NPC304926
Remote Similarity	0.6844	NPC185782
Remote Similarity	0.6842	NPC314882
Remote Similarity	0.6835	NPC328924
Remote Similarity	0.6835	NPC469554
Remote Similarity	0.6828	NPC26679
Remote Similarity	0.682	NPC84853
Remote Similarity	0.6814	NPC211187
Remote Similarity	0.681	NPC42979
Remote Similarity	0.681	NPC473317
Remote Similarity	0.6809	NPC323244
Remote Similarity	0.6808	NPC314002
Remote Similarity	0.6808	NPC163421
Remote Similarity	0.6808	NPC188387
Remote Similarity	0.68	NPC478006
Remote Similarity	0.68	NPC314957
Remote Similarity	0.6798	NPC471080
Remote Similarity	0.6798	NPC469592
Remote Similarity	0.6797	NPC213530
Remote Similarity	0.6797	NPC193267
Remote Similarity	0.6794	NPC224764
Remote Similarity	0.6792	NPC220765
Remote Similarity	0.6789	NPC472066
Remote Similarity	0.6789	NPC472031
Remote Similarity	0.6789	NPC472067
Remote Similarity	0.6783	NPC472285
Remote Similarity	0.6777	NPC81175
Remote Similarity	0.6772	NPC315467
Remote Similarity	0.6763	NPC222174
Remote Similarity	0.6763	NPC30540
Remote Similarity	0.6762	NPC96890
Remote Similarity	0.6761	NPC204717
Remote Similarity	0.6756	NPC88008
Remote Similarity	0.6753	NPC469594
Remote Similarity	0.6749	NPC473312
Remote Similarity	0.6745	NPC478009
Remote Similarity	0.6745	NPC478010
Remote Similarity	0.6744	NPC254762
Remote Similarity	0.6744	NPC77101
Remote Similarity	0.6742	NPC18487
Remote Similarity	0.6739	NPC288349
Remote Similarity	0.6738	NPC470502
Remote Similarity	0.6737	NPC476492
Remote Similarity	0.6737	NPC244536
Remote Similarity	0.6732	NPC102423
Remote Similarity	0.6729	NPC15102
Remote Similarity	0.6723	NPC125597
Remote Similarity	0.6712	NPC121772
Remote Similarity	0.6712	NPC326634
Remote Similarity	0.6711	NPC320968
Remote Similarity	0.671	NPC238945
Remote Similarity	0.6709	NPC470501
Remote Similarity	0.6706	NPC41982
Remote Similarity	0.6698	NPC171171
Remote Similarity	0.6696	NPC476138
Remote Similarity	0.6696	NPC245816
Remote Similarity	0.6683	NPC224632
Remote Similarity	0.6682	NPC284678
Remote Similarity	0.6682	NPC184964
Remote Similarity	0.6682	NPC232727
Remote Similarity	0.6681	NPC470503
Remote Similarity	0.6667	NPC470505
Remote Similarity	0.6667	NPC477891
Remote Similarity	0.6667	NPC313514
Remote Similarity	0.6667	NPC310118
Remote Similarity	0.6667	NPC314056
Remote Similarity	0.6667	NPC187558
Remote Similarity	0.6652	NPC77555
Remote Similarity	0.6652	NPC156704
Remote Similarity	0.665	NPC162268
Remote Similarity	0.6638	NPC54981
Remote Similarity	0.6637	NPC176538
Remote Similarity	0.6637	NPC470497
Remote Similarity	0.6635	NPC278874
Remote Similarity	0.6634	NPC131718
Remote Similarity	0.6626	NPC41679
Remote Similarity	0.6625	NPC101543
Remote Similarity	0.6625	NPC89987
Remote Similarity	0.6624	NPC103687
Remote Similarity	0.6624	NPC132631
Remote Similarity	0.6621	NPC99666
Remote Similarity	0.6619	NPC208060
Remote Similarity	0.6615	NPC478011
Remote Similarity	0.6615	NPC478012
Remote Similarity	0.6609	NPC128084
Remote Similarity	0.6608	NPC166492
Remote Similarity	0.6608	NPC473362
Remote Similarity	0.6606	NPC251090
Remote Similarity	0.6599	NPC178858
Remote Similarity	0.6593	NPC472259
Remote Similarity	0.6591	NPC106937
Remote Similarity	0.659	NPC314176
Remote Similarity	0.6589	NPC144114
Remote Similarity	0.6589	NPC161887
Remote Similarity	0.6589	NPC219963
Remote Similarity	0.6589	NPC478013
Remote Similarity	0.6586	NPC477630
Remote Similarity	0.6586	NPC477635
Remote Similarity	0.6585	NPC316756
Remote Similarity	0.6585	NPC230869
Remote Similarity	0.6579	NPC18348
Remote Similarity	0.6578	NPC473761
Remote Similarity	0.6577	NPC267928
Remote Similarity	0.6571	NPC105758
Remote Similarity	0.6571	NPC476688
Remote Similarity	0.6571	NPC476686
Remote Similarity	0.657	NPC182222
Remote Similarity	0.657	NPC158055
Remote Similarity	0.6565	NPC242923
Remote Similarity	0.6562	NPC45459
Remote Similarity	0.6562	NPC249040
Remote Similarity	0.6562	NPC315491
Remote Similarity	0.6555	NPC24370
Remote Similarity	0.6555	NPC319232
Remote Similarity	0.6553	NPC25899
Remote Similarity	0.655	NPC80596
Remote Similarity	0.6549	NPC200836
Remote Similarity	0.6542	NPC326363
Remote Similarity	0.654	NPC313791
Remote Similarity	0.6537	NPC212742
Remote Similarity	0.6537	NPC316981
Remote Similarity	0.6525	NPC471506
Remote Similarity	0.6525	NPC60621
Remote Similarity	0.6522	NPC48192
Remote Similarity	0.6516	NPC226202
Remote Similarity	0.6516	NPC28945
Remote Similarity	0.6509	NPC54744
Remote Similarity	0.6509	NPC477610
Remote Similarity	0.6507	NPC71238
Remote Similarity	0.6507	NPC54988
Remote Similarity	0.6507	NPC49217
Remote Similarity	0.6504	NPC155143
Remote Similarity	0.6502	NPC325976
Remote Similarity	0.6496	NPC258048
Remote Similarity	0.6496	NPC477114
Remote Similarity	0.6495	NPC141377
Remote Similarity	0.6493	NPC252590
Remote Similarity	0.6493	NPC470498
Remote Similarity	0.6491	NPC477113
Remote Similarity	0.6488	NPC207686
Remote Similarity	0.6485	NPC282531
Remote Similarity	0.6481	NPC250835
Remote Similarity	0.6478	NPC469589
Remote Similarity	0.6476	NPC53144
Remote Similarity	0.6473	NPC265576
Remote Similarity	0.6471	NPC167908
Remote Similarity	0.6471	NPC64216
Remote Similarity	0.6468	NPC264285

Drug Structure

NPD534 OpenBabel08201723202D 26 27 0 0 1 0 0 0 0 0999 V2000 3.4345 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -2.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -2.0909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -2.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2206 -3.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2261 -3.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -2.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -1.2431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.7213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.7213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -1.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1511 -2.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8898 -3.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -4.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 0.6716 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -0.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0646 -1.8653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8679 -3.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 -4.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 5 2 1 6 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 4 1 6 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 1 0 0 0 10 18 1 1 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	266.10
ALogP	-2.872
MLogP	1.79
XLogP	-0.907
HDA	7
HBD	6
Rotatable Bonds	6
TPSA	134.52
RO5 Violation	1