NPASS drugs

Drug Information

Drug ID:	NPD245
Drug Name:	LX-2932
Molecular Formula:	C10H13N3O5
Canonical SMILES:	O[C@H](c1c[nH]c(n1)c1ccon1)[C@@H]([C@@H](CO)O)O
Standard InCHI:	InChI=1S/C10H13N3O5/c14-4-7(15)9(17)8(16)6-3-11-10(12-6)5-1-2-18-13-5/h1-3,7-9,14-17H,4H2,(H,11,12)/t7-,8-,9-/m1/s1
Standard InCHIKey:	WGDPRIZUIYIENM-IWSPIJDZSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD245

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	492
0.1-0.2	9417
0.2-0.3	15178
0.3-0.4	2984
0.4-0.5	1678
0.5-0.6	1098
0.6-0.7	43
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	0.6867	NPC63109
Remote Similarity	0.684	NPC74619
Remote Similarity	0.6696	NPC282247
Remote Similarity	0.6667	NPC50511
Remote Similarity	0.6553	NPC250178
Remote Similarity	0.6527	NPC77101
Remote Similarity	0.6509	NPC471603
Remote Similarity	0.6468	NPC472285
Remote Similarity	0.6452	NPC295452
Remote Similarity	0.6452	NPC171393
Remote Similarity	0.6364	NPC107160
Remote Similarity	0.6364	NPC183777
Remote Similarity	0.6352	NPC21461
Remote Similarity	0.6337	NPC156003
Remote Similarity	0.6318	NPC150447
Remote Similarity	0.6293	NPC41982
Remote Similarity	0.6274	NPC41333
Remote Similarity	0.624	NPC130570
Remote Similarity	0.6233	NPC89562
Remote Similarity	0.6197	NPC171787
Remote Similarity	0.6194	NPC207686
Remote Similarity	0.619	NPC477633
Remote Similarity	0.6186	NPC222174
Remote Similarity	0.6168	NPC125659
Remote Similarity	0.6168	NPC168702
Remote Similarity	0.616	NPC219087
Remote Similarity	0.6154	NPC160666
Remote Similarity	0.6134	NPC477634
Remote Similarity	0.6127	NPC179896
Remote Similarity	0.6116	NPC313514
Remote Similarity	0.6116	NPC276657
Remote Similarity	0.6108	NPC174020
Remote Similarity	0.6107	NPC229893
Remote Similarity	0.6092	NPC258048
Remote Similarity	0.6078	NPC197068
Remote Similarity	0.6064	NPC328924
Remote Similarity	0.6063	NPC314491
Remote Similarity	0.6059	NPC116555
Remote Similarity	0.6058	NPC267811
Remote Similarity	0.6055	NPC178858
Remote Similarity	0.6039	NPC316756
Remote Similarity	0.6026	NPC103388
Remote Similarity	0.6008	NPC5145
Remote Similarity	0.5983	NPC84853
Remote Similarity	0.5981	NPC207633
Remote Similarity	0.5968	NPC323244
Remote Similarity	0.5968	NPC235685
Remote Similarity	0.5965	NPC210123
Remote Similarity	0.5952	NPC182222
Remote Similarity	0.595	NPC62995
Remote Similarity	0.5948	NPC472284
Remote Similarity	0.5947	NPC472289
Remote Similarity	0.5946	NPC91868
Remote Similarity	0.5946	NPC63971
Remote Similarity	0.5945	NPC101350
Remote Similarity	0.5938	NPC39092
Remote Similarity	0.5929	NPC477549
Remote Similarity	0.5926	NPC27041
Remote Similarity	0.5923	NPC187558
Remote Similarity	0.5922	NPC327477
Remote Similarity	0.5921	NPC154339
Remote Similarity	0.592	NPC69843
Remote Similarity	0.5916	NPC314882
Remote Similarity	0.5913	NPC267343
Remote Similarity	0.5909	NPC313730
Remote Similarity	0.5904	NPC187145
Remote Similarity	0.5902	NPC264285
Remote Similarity	0.5896	NPC260434
Remote Similarity	0.5894	NPC473317
Remote Similarity	0.5893	NPC219963
Remote Similarity	0.5893	NPC266551
Remote Similarity	0.5893	NPC161887
Remote Similarity	0.5887	NPC478006
Remote Similarity	0.5882	NPC88008
Remote Similarity	0.5882	NPC244741
Remote Similarity	0.588	NPC48192
Remote Similarity	0.5878	NPC74360
Remote Similarity	0.5878	NPC471536
Remote Similarity	0.5875	NPC85273
Remote Similarity	0.587	NPC16352
Remote Similarity	0.5869	NPC33229
Remote Similarity	0.5865	NPC470500
Remote Similarity	0.5865	NPC472259
Remote Similarity	0.5862	NPC242209
Remote Similarity	0.5853	NPC162268
Remote Similarity	0.5848	NPC314281
Remote Similarity	0.5848	NPC40530
Remote Similarity	0.5847	NPC122436
Remote Similarity	0.5837	NPC469717
Remote Similarity	0.5833	NPC278434
Remote Similarity	0.583	NPC470497
Remote Similarity	0.5823	NPC471615
Remote Similarity	0.5823	NPC125597
Remote Similarity	0.5813	NPC48317
Remote Similarity	0.581	NPC150853
Remote Similarity	0.5806	NPC220851
Remote Similarity	0.5802	NPC477630
Remote Similarity	0.5802	NPC477635
Remote Similarity	0.5801	NPC201900
Remote Similarity	0.5799	NPC34300
Remote Similarity	0.5796	NPC238945
Remote Similarity	0.5794	NPC313754
Remote Similarity	0.5794	NPC311197
Remote Similarity	0.5794	NPC54320
Remote Similarity	0.5794	NPC239737
Remote Similarity	0.5794	NPC77061
Remote Similarity	0.5785	NPC320968
Remote Similarity	0.5785	NPC54981
Remote Similarity	0.5781	NPC15801
Remote Similarity	0.5778	NPC314056
Remote Similarity	0.5778	NPC317010
Remote Similarity	0.5775	NPC60537
Remote Similarity	0.5774	NPC472286
Remote Similarity	0.5774	NPC472287
Remote Similarity	0.5771	NPC470323
Remote Similarity	0.5769	NPC208751
Remote Similarity	0.5769	NPC156704
Remote Similarity	0.5764	NPC46580
Remote Similarity	0.5764	NPC194541
Remote Similarity	0.576	NPC25899
Remote Similarity	0.5756	NPC185903
Remote Similarity	0.5756	NPC315467
Remote Similarity	0.5755	NPC471192
Remote Similarity	0.5755	NPC177996
Remote Similarity	0.5755	NPC13432
Remote Similarity	0.5755	NPC147983
Remote Similarity	0.5748	NPC935
Remote Similarity	0.5748	NPC267078
Remote Similarity	0.5748	NPC52238
Remote Similarity	0.5746	NPC241025
Remote Similarity	0.5745	NPC192315
Remote Similarity	0.5745	NPC470499
Remote Similarity	0.5741	NPC152620
Remote Similarity	0.5739	NPC209917
Remote Similarity	0.5738	NPC89508
Remote Similarity	0.5735	NPC478010
Remote Similarity	0.5735	NPC478009
Remote Similarity	0.5731	NPC116622
Remote Similarity	0.5727	NPC48938
Remote Similarity	0.5726	NPC476524
Remote Similarity	0.5725	NPC474357
Remote Similarity	0.572	NPC476167
Remote Similarity	0.572	NPC242923
Remote Similarity	0.572	NPC82370
Remote Similarity	0.5714	NPC478013
Remote Similarity	0.5714	NPC110151
Remote Similarity	0.5708	NPC325705
Remote Similarity	0.5708	NPC226202
Remote Similarity	0.5708	NPC52831
Remote Similarity	0.5707	NPC180462
Remote Similarity	0.5703	NPC60621
Remote Similarity	0.5703	NPC97902
Remote Similarity	0.5696	NPC213308
Remote Similarity	0.5693	NPC53534
Remote Similarity	0.569	NPC165599
Remote Similarity	0.569	NPC200836
Remote Similarity	0.5689	NPC96890
Remote Similarity	0.5686	NPC237812
Remote Similarity	0.5686	NPC18223
Remote Similarity	0.5686	NPC102593
Remote Similarity	0.5686	NPC89987
Remote Similarity	0.5686	NPC196718
Remote Similarity	0.5684	NPC202812
Remote Similarity	0.5683	NPC314394
Remote Similarity	0.5682	NPC165964
Remote Similarity	0.5682	NPC33382
Remote Similarity	0.568	NPC286696
Remote Similarity	0.5679	NPC123839
Remote Similarity	0.5677	NPC295158
Remote Similarity	0.5675	NPC319232
Remote Similarity	0.5675	NPC24370
Remote Similarity	0.5672	NPC54537
Remote Similarity	0.5672	NPC235501
Remote Similarity	0.5668	NPC312645
Remote Similarity	0.5668	NPC212742
Remote Similarity	0.5668	NPC124276
Remote Similarity	0.5665	NPC324815
Remote Similarity	0.5665	NPC315126
Remote Similarity	0.5665	NPC314774
Remote Similarity	0.5661	NPC71238
Remote Similarity	0.5661	NPC266249
Remote Similarity	0.5654	NPC474767
Remote Similarity	0.5654	NPC148889
Remote Similarity	0.5646	NPC21448
Remote Similarity	0.5646	NPC107374
Remote Similarity	0.5646	NPC156461
Remote Similarity	0.5644	NPC9729
Remote Similarity	0.5641	NPC473821
Remote Similarity	0.5633	NPC12344
Remote Similarity	0.5633	NPC118940
Remote Similarity	0.5632	NPC478012
Remote Similarity	0.5632	NPC478011
Remote Similarity	0.563	NPC45459
Remote Similarity	0.563	NPC315491
Remote Similarity	0.5625	NPC53144
Remote Similarity	0.5625	NPC279189
Remote Similarity	0.5625	NPC315642
Remote Similarity	0.5625	NPC74306
Remote Similarity	0.5625	NPC200553
Remote Similarity	0.5623	NPC51854

Drug Structure

NPD245 OpenBabel08201723122D 23 24 0 0 1 0 0 0 0 0999 V2000 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 -3.7281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4498 -2.5691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1408 -3.5201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -0.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -3.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -4.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 -2.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -2.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -4.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -3.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 -5.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 18 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 4 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 1 0 0 0 9 17 1 6 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 19 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007368
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	255.09
ALogP	-2.5553
MLogP	1.68
XLogP	-1.785
HDA	6
HBD	5
Rotatable Bonds	9
TPSA	135.63
RO5 Violation	0