NPASS drugs

Drug Information

Drug ID:	NPD1012
Drug Name:	Du-123015
Molecular Formula:	C13H15N3O2
Canonical SMILES:	O=c1oc2c(cc1N)cccc2N1CCNCC1
Standard InCHI:	InChI=1S/C13H15N3O2/c14-10-8-9-2-1-3-11(12(9)18-13(10)17)16-6-4-15-5-7-16/h1-3,8,15H,4-7,14H2
Standard InCHIKey:	AHWHLBJKIFHNIV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1012

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	259
0.1-0.2	2327
0.2-0.3	9270
0.3-0.4	2614
0.4-0.5	12087
0.5-0.6	4008
0.6-0.7	317
0.7-0.8	8
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	0.7806	NPC476475
Intermediate Similarity	0.7247	NPC70092
Intermediate Similarity	0.7152	NPC208022
Intermediate Similarity	0.7135	NPC127082
Intermediate Similarity	0.7126	NPC314861
Intermediate Similarity	0.7074	NPC478049
Intermediate Similarity	0.7074	NPC314948
Intermediate Similarity	0.7017	NPC197335
Remote Similarity	0.6994	NPC231862
Remote Similarity	0.6978	NPC314659
Remote Similarity	0.6954	NPC57105
Remote Similarity	0.6936	NPC301163
Remote Similarity	0.6918	NPC231382
Remote Similarity	0.6894	NPC297584
Remote Similarity	0.6879	NPC250476
Remote Similarity	0.6865	NPC87391
Remote Similarity	0.6857	NPC257763
Remote Similarity	0.6851	NPC315631
Remote Similarity	0.6839	NPC214368
Remote Similarity	0.6836	NPC127362
Remote Similarity	0.6831	NPC288305
Remote Similarity	0.6809	NPC475411
Remote Similarity	0.6807	NPC476462
Remote Similarity	0.6778	NPC73280
Remote Similarity	0.6766	NPC168750
Remote Similarity	0.6748	NPC173295
Remote Similarity	0.6727	NPC319645
Remote Similarity	0.6726	NPC260601
Remote Similarity	0.6705	NPC93653
Remote Similarity	0.6703	NPC8467
Remote Similarity	0.6667	NPC470586
Remote Similarity	0.6667	NPC108847
Remote Similarity	0.6667	NPC471778
Remote Similarity	0.6649	NPC472163
Remote Similarity	0.6649	NPC471825
Remote Similarity	0.6647	NPC43477
Remote Similarity	0.6634	NPC476287
Remote Similarity	0.6633	NPC329567
Remote Similarity	0.6633	NPC330683
Remote Similarity	0.6632	NPC22476
Remote Similarity	0.663	NPC474815
Remote Similarity	0.663	NPC471648
Remote Similarity	0.6629	NPC315257
Remote Similarity	0.6601	NPC66191
Remote Similarity	0.6601	NPC314817
Remote Similarity	0.6601	NPC316297
Remote Similarity	0.6587	NPC47986
Remote Similarity	0.6579	NPC474059
Remote Similarity	0.6578	NPC469829
Remote Similarity	0.6573	NPC199737
Remote Similarity	0.6561	NPC21425
Remote Similarity	0.6545	NPC29650
Remote Similarity	0.6536	NPC292143
Remote Similarity	0.6536	NPC139506
Remote Similarity	0.6533	NPC246140
Remote Similarity	0.6533	NPC195787
Remote Similarity	0.6522	NPC473432
Remote Similarity	0.6506	NPC138365
Remote Similarity	0.65	NPC299582
Remote Similarity	0.6488	NPC181526
Remote Similarity	0.6486	NPC139891
Remote Similarity	0.6482	NPC473422
Remote Similarity	0.6471	NPC116096
Remote Similarity	0.6471	NPC308197
Remote Similarity	0.6462	NPC472191
Remote Similarity	0.6452	NPC287152
Remote Similarity	0.6438	NPC217277
Remote Similarity	0.6436	NPC475133
Remote Similarity	0.6429	NPC100863
Remote Similarity	0.6421	NPC262725
Remote Similarity	0.6417	NPC283810
Remote Similarity	0.6409	NPC24954
Remote Similarity	0.6398	NPC285941
Remote Similarity	0.6396	NPC241263
Remote Similarity	0.6392	NPC475190
Remote Similarity	0.6386	NPC253476
Remote Similarity	0.6386	NPC105541
Remote Similarity	0.6374	NPC182131
Remote Similarity	0.6374	NPC471652
Remote Similarity	0.6368	NPC313886
Remote Similarity	0.6359	NPC112336
Remote Similarity	0.6359	NPC474814
Remote Similarity	0.6358	NPC136112
Remote Similarity	0.6358	NPC141739
Remote Similarity	0.6354	NPC118511
Remote Similarity	0.6349	NPC469831
Remote Similarity	0.6348	NPC63370
Remote Similarity	0.6348	NPC36836
Remote Similarity	0.6347	NPC470441
Remote Similarity	0.6345	NPC112937
Remote Similarity	0.6345	NPC234933
Remote Similarity	0.6338	NPC187145
Remote Similarity	0.6337	NPC478075
Remote Similarity	0.6335	NPC315632
Remote Similarity	0.6332	NPC111492
Remote Similarity	0.633	NPC85613
Remote Similarity	0.633	NPC314702
Remote Similarity	0.6329	NPC152768
Remote Similarity	0.6329	NPC148183
Remote Similarity	0.6316	NPC204546
Remote Similarity	0.6316	NPC149545
Remote Similarity	0.6305	NPC287208
Remote Similarity	0.63	NPC288759
Remote Similarity	0.6294	NPC314252
Remote Similarity	0.6286	NPC242000
Remote Similarity	0.6286	NPC472099
Remote Similarity	0.6286	NPC476069
Remote Similarity	0.6284	NPC154922
Remote Similarity	0.6283	NPC235194
Remote Similarity	0.6283	NPC249405
Remote Similarity	0.6276	NPC230313
Remote Similarity	0.627	NPC471604
Remote Similarity	0.6268	NPC77777
Remote Similarity	0.6264	NPC17760
Remote Similarity	0.6263	NPC138615
Remote Similarity	0.6263	NPC132874
Remote Similarity	0.6263	NPC265642
Remote Similarity	0.6263	NPC218733
Remote Similarity	0.625	NPC241392
Remote Similarity	0.625	NPC234772
Remote Similarity	0.6244	NPC303214
Remote Similarity	0.6244	NPC231924
Remote Similarity	0.6244	NPC115588
Remote Similarity	0.6243	NPC5167
Remote Similarity	0.6242	NPC283079
Remote Similarity	0.6238	NPC313112
Remote Similarity	0.6238	NPC475147
Remote Similarity	0.6238	NPC87714
Remote Similarity	0.6238	NPC301292
Remote Similarity	0.6237	NPC5630
Remote Similarity	0.6232	NPC30749
Remote Similarity	0.623	NPC70172
Remote Similarity	0.6223	NPC4669
Remote Similarity	0.6219	NPC15987
Remote Similarity	0.6218	NPC87563
Remote Similarity	0.6218	NPC232872
Remote Similarity	0.6218	NPC469830
Remote Similarity	0.6215	NPC314223
Remote Similarity	0.6214	NPC218303
Remote Similarity	0.6213	NPC209195
Remote Similarity	0.6213	NPC13826
Remote Similarity	0.6212	NPC316282
Remote Similarity	0.6212	NPC41488
Remote Similarity	0.6211	NPC190461
Remote Similarity	0.6209	NPC85651
Remote Similarity	0.6209	NPC315498
Remote Similarity	0.6209	NPC230942
Remote Similarity	0.6209	NPC177404
Remote Similarity	0.6209	NPC24777
Remote Similarity	0.6205	NPC203628
Remote Similarity	0.6205	NPC1820
Remote Similarity	0.6205	NPC473987
Remote Similarity	0.6205	NPC28510
Remote Similarity	0.6204	NPC223242
Remote Similarity	0.6201	NPC476580
Remote Similarity	0.6196	NPC472114
Remote Similarity	0.6196	NPC472115
Remote Similarity	0.6194	NPC266116
Remote Similarity	0.619	NPC160692
Remote Similarity	0.6184	NPC186469
Remote Similarity	0.6184	NPC305542
Remote Similarity	0.6183	NPC126676
Remote Similarity	0.6183	NPC469671
Remote Similarity	0.6182	NPC122235
Remote Similarity	0.6178	NPC222982
Remote Similarity	0.6178	NPC470317
Remote Similarity	0.6176	NPC316574
Remote Similarity	0.6175	NPC204867
Remote Similarity	0.6175	NPC158900
Remote Similarity	0.6173	NPC206109
Remote Similarity	0.6173	NPC114039
Remote Similarity	0.6171	NPC9373
Remote Similarity	0.6169	NPC141068
Remote Similarity	0.6169	NPC232600
Remote Similarity	0.6168	NPC313466
Remote Similarity	0.6166	NPC33902
Remote Similarity	0.6166	NPC276674
Remote Similarity	0.6163	NPC314113
Remote Similarity	0.6162	NPC2770
Remote Similarity	0.6162	NPC39103
Remote Similarity	0.6162	NPC470971
Remote Similarity	0.6159	NPC320242
Remote Similarity	0.6159	NPC124776
Remote Similarity	0.6158	NPC144691
Remote Similarity	0.6154	NPC320064
Remote Similarity	0.6154	NPC26524
Remote Similarity	0.6154	NPC27904
Remote Similarity	0.6154	NPC274441
Remote Similarity	0.6154	NPC162530
Remote Similarity	0.6154	NPC45389
Remote Similarity	0.6154	NPC306366
Remote Similarity	0.615	NPC212163
Remote Similarity	0.6147	NPC139373
Remote Similarity	0.6146	NPC179704
Remote Similarity	0.6143	NPC113455
Remote Similarity	0.6143	NPC195636
Remote Similarity	0.6142	NPC78284
Remote Similarity	0.6142	NPC230403
Remote Similarity	0.6141	NPC204179
Remote Similarity	0.614	NPC253429

Drug Structure

NPD1012 OpenBabel08201723592D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 9 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003815
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	245.12
ALogP	-1.1808
MLogP	2.34
XLogP	1.435
HDA	4
HBD	2
Rotatable Bonds	2
TPSA	67.59
RO5 Violation	0