NPASS drugs

Drug Information

Drug ID:	NPD1524
Drug Name:	Daniquidone
Molecular Formula:	C15H11N3O
Canonical SMILES:	Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2
Standard InCHI:	InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2
Standard InCHIKey:	SRIOCKJKFXAKHK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1524

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	381
0.1-0.2	2631
0.2-0.3	10554
0.3-0.4	11995
0.4-0.5	3374
0.5-0.6	1659
0.6-0.7	269
0.7-0.8	23
0.8-0.85	3
0.85-0.9	1
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
High Similarity	0.85	NPC207428
Intermediate Similarity	0.8163	NPC2823
Intermediate Similarity	0.8095	NPC207554
Intermediate Similarity	0.8069	NPC300299
Intermediate Similarity	0.7935	NPC295021
Intermediate Similarity	0.7778	NPC324445
Intermediate Similarity	0.7588	NPC21429
Intermediate Similarity	0.755	NPC83214
Intermediate Similarity	0.7532	NPC117032
Intermediate Similarity	0.7532	NPC136002
Intermediate Similarity	0.75	NPC84317
Intermediate Similarity	0.7451	NPC471574
Intermediate Similarity	0.7301	NPC154478
Intermediate Similarity	0.7226	NPC164802
Intermediate Similarity	0.7226	NPC471164
Intermediate Similarity	0.7212	NPC88970
Intermediate Similarity	0.7209	NPC88110
Intermediate Similarity	0.7171	NPC162417
Intermediate Similarity	0.7171	NPC316104
Intermediate Similarity	0.7143	NPC122553
Intermediate Similarity	0.7126	NPC471130
Intermediate Similarity	0.7076	NPC475594
Intermediate Similarity	0.7066	NPC113056
Intermediate Similarity	0.7066	NPC138293
Intermediate Similarity	0.7055	NPC257490
Intermediate Similarity	0.7035	NPC475607
Intermediate Similarity	0.7029	NPC470205
Remote Similarity	0.6994	NPC474081
Remote Similarity	0.6993	NPC288232
Remote Similarity	0.6959	NPC254698
Remote Similarity	0.6954	NPC474041
Remote Similarity	0.6954	NPC475761
Remote Similarity	0.6846	NPC283130
Remote Similarity	0.6846	NPC328683
Remote Similarity	0.6842	NPC209389
Remote Similarity	0.6825	NPC471191
Remote Similarity	0.6818	NPC40364
Remote Similarity	0.6816	NPC17273
Remote Similarity	0.6816	NPC141612
Remote Similarity	0.6816	NPC135601
Remote Similarity	0.6803	NPC291962
Remote Similarity	0.6803	NPC177684
Remote Similarity	0.6802	NPC471943
Remote Similarity	0.68	NPC192533
Remote Similarity	0.6786	NPC55529
Remote Similarity	0.6779	NPC268534
Remote Similarity	0.6774	NPC106118
Remote Similarity	0.676	NPC133003
Remote Similarity	0.6757	NPC179605
Remote Similarity	0.6757	NPC161956
Remote Similarity	0.6757	NPC279385
Remote Similarity	0.6757	NPC112373
Remote Similarity	0.6757	NPC258531
Remote Similarity	0.675	NPC238499
Remote Similarity	0.673	NPC130251
Remote Similarity	0.6711	NPC322433
Remote Similarity	0.6711	NPC103292
Remote Similarity	0.6703	NPC471196
Remote Similarity	0.6703	NPC471195
Remote Similarity	0.6702	NPC471155
Remote Similarity	0.6688	NPC187231
Remote Similarity	0.6687	NPC301760
Remote Similarity	0.6685	NPC473815
Remote Similarity	0.6667	NPC471199
Remote Similarity	0.6667	NPC355
Remote Similarity	0.6667	NPC270241
Remote Similarity	0.6649	NPC72956
Remote Similarity	0.6649	NPC225400
Remote Similarity	0.6615	NPC470786
Remote Similarity	0.6615	NPC153980
Remote Similarity	0.6615	NPC471194
Remote Similarity	0.6615	NPC471193
Remote Similarity	0.6615	NPC6865
Remote Similarity	0.6615	NPC472538
Remote Similarity	0.6606	NPC300596
Remote Similarity	0.6606	NPC237649
Remote Similarity	0.6603	NPC473962
Remote Similarity	0.6591	NPC293216
Remote Similarity	0.6591	NPC469529
Remote Similarity	0.659	NPC114637
Remote Similarity	0.6581	NPC226662
Remote Similarity	0.6577	NPC226143
Remote Similarity	0.6562	NPC469560
Remote Similarity	0.6559	NPC198401
Remote Similarity	0.6549	NPC172170
Remote Similarity	0.6538	NPC150308
Remote Similarity	0.6538	NPC126458
Remote Similarity	0.6536	NPC475685
Remote Similarity	0.6529	NPC104345
Remote Similarity	0.6519	NPC477003
Remote Similarity	0.6517	NPC14849
Remote Similarity	0.6515	NPC471192
Remote Similarity	0.6507	NPC187036
Remote Similarity	0.6506	NPC109787
Remote Similarity	0.6497	NPC328611
Remote Similarity	0.6497	NPC248862
Remote Similarity	0.6485	NPC470440
Remote Similarity	0.6484	NPC99939
Remote Similarity	0.6484	NPC308931
Remote Similarity	0.648	NPC182057
Remote Similarity	0.648	NPC131450
Remote Similarity	0.648	NPC147298
Remote Similarity	0.6479	NPC473498
Remote Similarity	0.6474	NPC189116
Remote Similarity	0.6467	NPC18890
Remote Similarity	0.6458	NPC295548
Remote Similarity	0.6457	NPC475248
Remote Similarity	0.6457	NPC63047
Remote Similarity	0.645	NPC281094
Remote Similarity	0.6443	NPC313449
Remote Similarity	0.6438	NPC471123
Remote Similarity	0.6436	NPC472539
Remote Similarity	0.6436	NPC472540
Remote Similarity	0.6436	NPC470787
Remote Similarity	0.6433	NPC76982
Remote Similarity	0.6433	NPC477887
Remote Similarity	0.6432	NPC324091
Remote Similarity	0.6429	NPC79698
Remote Similarity	0.642	NPC315051
Remote Similarity	0.6416	NPC469741
Remote Similarity	0.641	NPC313722
Remote Similarity	0.6409	NPC470677
Remote Similarity	0.6404	NPC470548
Remote Similarity	0.6402	NPC469537
Remote Similarity	0.6402	NPC472542
Remote Similarity	0.6402	NPC277157
Remote Similarity	0.6402	NPC472541
Remote Similarity	0.64	NPC214960
Remote Similarity	0.64	NPC279527
Remote Similarity	0.6398	NPC476460
Remote Similarity	0.6398	NPC92803
Remote Similarity	0.6395	NPC296163
Remote Similarity	0.6395	NPC314141
Remote Similarity	0.6393	NPC476341
Remote Similarity	0.6392	NPC53044
Remote Similarity	0.638	NPC186284
Remote Similarity	0.638	NPC22082
Remote Similarity	0.6379	NPC478184
Remote Similarity	0.6369	NPC473329
Remote Similarity	0.6369	NPC472245
Remote Similarity	0.6359	NPC243850
Remote Similarity	0.6358	NPC65408
Remote Similarity	0.6354	NPC471944
Remote Similarity	0.6348	NPC161861
Remote Similarity	0.6348	NPC177261
Remote Similarity	0.6347	NPC478186
Remote Similarity	0.6346	NPC476950
Remote Similarity	0.6343	NPC42372
Remote Similarity	0.634	NPC39818
Remote Similarity	0.6337	NPC222029
Remote Similarity	0.6333	NPC192209
Remote Similarity	0.6333	NPC284775
Remote Similarity	0.6327	NPC285192
Remote Similarity	0.6324	NPC220851
Remote Similarity	0.6323	NPC474926
Remote Similarity	0.6322	NPC194881
Remote Similarity	0.6322	NPC476231
Remote Similarity	0.6318	NPC471197
Remote Similarity	0.6306	NPC150863
Remote Similarity	0.6301	NPC276085
Remote Similarity	0.6301	NPC293487
Remote Similarity	0.6298	NPC475094
Remote Similarity	0.6298	NPC11126
Remote Similarity	0.6291	NPC264580
Remote Similarity	0.6291	NPC220698
Remote Similarity	0.6287	NPC248601
Remote Similarity	0.6287	NPC471198
Remote Similarity	0.6286	NPC21174
Remote Similarity	0.6286	NPC271797
Remote Similarity	0.6284	NPC57051
Remote Similarity	0.6277	NPC272458
Remote Similarity	0.6276	NPC16249
Remote Similarity	0.6276	NPC302790
Remote Similarity	0.6275	NPC475915
Remote Similarity	0.6266	NPC194562
Remote Similarity	0.6264	NPC91179
Remote Similarity	0.6264	NPC27904
Remote Similarity	0.6264	NPC68650
Remote Similarity	0.6259	NPC472258
Remote Similarity	0.6257	NPC252572
Remote Similarity	0.625	NPC115232
Remote Similarity	0.6243	NPC237188
Remote Similarity	0.6242	NPC478079
Remote Similarity	0.6235	NPC66936
Remote Similarity	0.6235	NPC325599
Remote Similarity	0.6232	NPC256452
Remote Similarity	0.623	NPC134657
Remote Similarity	0.623	NPC167710
Remote Similarity	0.6229	NPC242116
Remote Similarity	0.6226	NPC316746
Remote Similarity	0.6224	NPC275467
Remote Similarity	0.6215	NPC56233
Remote Similarity	0.6209	NPC265710
Remote Similarity	0.6207	NPC79618
Remote Similarity	0.6204	NPC108800
Remote Similarity	0.6203	NPC473666
Remote Similarity	0.6202	NPC157931
Remote Similarity	0.6202	NPC257851
Remote Similarity	0.6193	NPC478182
Remote Similarity	0.6188	NPC151635

Drug Structure

NPD1524 OpenBabel08211701082D 21 24 0 0 0 0 0 0 0 0999 V2000 3.3364 0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 1.4451 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 0.8340 -1.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005578
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	249.09
ALogP	-1.3384
MLogP	2.67
XLogP	2.732
HDA	4
HBD	1
Rotatable Bonds	1
TPSA	58.69
RO5 Violation	0