NPASS drugs

Drug Information

Drug ID:	NPD2470
Drug Name:
Molecular Formula:	C17H19N3O2
Canonical SMILES:	OC1=NN=C(C(C1)C)c1ccc(cc1)NC1=C(C)C(=O)CC1
Standard InCHI:	InChI=1S/C17H19N3O2/c1-10-9-16(22)19-20-17(10)12-3-5-13(6-4-12)18-14-7-8-15(21)11(14)2/h3-6,10,18H,7-9H2,1-2H3,(H,19,22)
Standard InCHIKey:	DSRIICXPBQXOKK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2470

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	123
0.1-0.2	773
0.2-0.3	3943
0.3-0.4	14155
0.4-0.5	8642
0.5-0.6	2600
0.6-0.7	628
0.7-0.8	26
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	0.7671	NPC472241
Intermediate Similarity	0.7643	NPC314431
Intermediate Similarity	0.7609	NPC474926
Intermediate Similarity	0.7534	NPC472243
Intermediate Similarity	0.7518	NPC472245
Intermediate Similarity	0.7517	NPC472242
Intermediate Similarity	0.7372	NPC179605
Intermediate Similarity	0.7372	NPC279385
Intermediate Similarity	0.7324	NPC150863
Intermediate Similarity	0.7319	NPC103292
Intermediate Similarity	0.7273	NPC280807
Intermediate Similarity	0.7255	NPC300596
Intermediate Similarity	0.7255	NPC237649
Intermediate Similarity	0.7172	NPC476687
Intermediate Similarity	0.7172	NPC476689
Intermediate Similarity	0.7172	NPC476685
Intermediate Similarity	0.7103	NPC316746
Intermediate Similarity	0.7067	NPC315051
Intermediate Similarity	0.7063	NPC68650
Intermediate Similarity	0.7059	NPC205652
Intermediate Similarity	0.7047	NPC287358
Intermediate Similarity	0.7021	NPC39818
Intermediate Similarity	0.702	NPC316202
Intermediate Similarity	0.7019	NPC476231
Intermediate Similarity	0.7019	NPC16667
Intermediate Similarity	0.7013	NPC478039
Remote Similarity	0.6993	NPC136002
Remote Similarity	0.6981	NPC285469
Remote Similarity	0.697	NPC6982
Remote Similarity	0.6959	NPC184437
Remote Similarity	0.6939	NPC53044
Remote Similarity	0.6929	NPC177684
Remote Similarity	0.6929	NPC291962
Remote Similarity	0.6929	NPC226143
Remote Similarity	0.6906	NPC192209
Remote Similarity	0.6879	NPC112373
Remote Similarity	0.6879	NPC161956
Remote Similarity	0.6879	NPC258531
Remote Similarity	0.6875	NPC472244
Remote Similarity	0.6875	NPC470343
Remote Similarity	0.6866	NPC302790
Remote Similarity	0.6861	NPC314141
Remote Similarity	0.6852	NPC27904
Remote Similarity	0.6849	NPC209389
Remote Similarity	0.6849	NPC278451
Remote Similarity	0.6845	NPC471743
Remote Similarity	0.6838	NPC275410
Remote Similarity	0.6826	NPC34508
Remote Similarity	0.6818	NPC314287
Remote Similarity	0.6812	NPC470550
Remote Similarity	0.6807	NPC472118
Remote Similarity	0.6807	NPC280548
Remote Similarity	0.6806	NPC192533
Remote Similarity	0.6803	NPC194562
Remote Similarity	0.6797	NPC471574
Remote Similarity	0.6797	NPC2823
Remote Similarity	0.679	NPC67056
Remote Similarity	0.679	NPC36495
Remote Similarity	0.6788	NPC474561
Remote Similarity	0.6788	NPC49954
Remote Similarity	0.6786	NPC313449
Remote Similarity	0.6783	NPC268534
Remote Similarity	0.6774	NPC314186
Remote Similarity	0.6772	NPC124005
Remote Similarity	0.6736	NPC254698
Remote Similarity	0.6731	NPC242556
Remote Similarity	0.6713	NPC257490
Remote Similarity	0.671	NPC478040
Remote Similarity	0.6708	NPC207726
Remote Similarity	0.6708	NPC38736
Remote Similarity	0.6707	NPC472121
Remote Similarity	0.6707	NPC293458
Remote Similarity	0.6692	NPC275467
Remote Similarity	0.6667	NPC37548
Remote Similarity	0.6667	NPC270009
Remote Similarity	0.6647	NPC288785
Remote Similarity	0.6646	NPC309531
Remote Similarity	0.6646	NPC472102
Remote Similarity	0.6646	NPC473320
Remote Similarity	0.6644	NPC474479
Remote Similarity	0.6627	NPC470508
Remote Similarity	0.6626	NPC123241
Remote Similarity	0.6623	NPC253476
Remote Similarity	0.6623	NPC242933
Remote Similarity	0.6622	NPC101372
Remote Similarity	0.6619	NPC296163
Remote Similarity	0.6619	NPC187036
Remote Similarity	0.6617	NPC202613
Remote Similarity	0.6611	NPC11445
Remote Similarity	0.6608	NPC474081
Remote Similarity	0.6606	NPC35510
Remote Similarity	0.6606	NPC282231
Remote Similarity	0.6606	NPC253667
Remote Similarity	0.6605	NPC471458
Remote Similarity	0.659	NPC192270
Remote Similarity	0.6584	NPC117032
Remote Similarity	0.657	NPC213468
Remote Similarity	0.6566	NPC271734
Remote Similarity	0.6564	NPC184476
Remote Similarity	0.6561	NPC472103
Remote Similarity	0.6558	NPC83214
Remote Similarity	0.6556	NPC195239
Remote Similarity	0.6556	NPC157828
Remote Similarity	0.6554	NPC58827
Remote Similarity	0.6554	NPC72473
Remote Similarity	0.6554	NPC307437
Remote Similarity	0.6554	NPC221873
Remote Similarity	0.6554	NPC476950
Remote Similarity	0.655	NPC475607
Remote Similarity	0.6548	NPC154293
Remote Similarity	0.6548	NPC63751
Remote Similarity	0.6545	NPC279918
Remote Similarity	0.6544	NPC37584
Remote Similarity	0.6543	NPC469765
Remote Similarity	0.6543	NPC295021
Remote Similarity	0.6543	NPC73952
Remote Similarity	0.6543	NPC25008
Remote Similarity	0.6543	NPC469763
Remote Similarity	0.6543	NPC469786
Remote Similarity	0.6543	NPC469760
Remote Similarity	0.6543	NPC259644
Remote Similarity	0.6543	NPC471132
Remote Similarity	0.6541	NPC129042
Remote Similarity	0.6536	NPC472292
Remote Similarity	0.6534	NPC99428
Remote Similarity	0.6527	NPC115232
Remote Similarity	0.6524	NPC299594
Remote Similarity	0.6519	NPC472293
Remote Similarity	0.6516	NPC130251
Remote Similarity	0.6516	NPC47986
Remote Similarity	0.6514	NPC97584
Remote Similarity	0.6512	NPC476483
Remote Similarity	0.6503	NPC212376
Remote Similarity	0.6503	NPC75540
Remote Similarity	0.6503	NPC70922
Remote Similarity	0.6503	NPC470507
Remote Similarity	0.6503	NPC211572
Remote Similarity	0.6503	NPC80597
Remote Similarity	0.65	NPC242000
Remote Similarity	0.6493	NPC178681
Remote Similarity	0.6493	NPC471317
Remote Similarity	0.6491	NPC248862
Remote Similarity	0.6491	NPC475594
Remote Similarity	0.6488	NPC214960
Remote Similarity	0.6488	NPC160105
Remote Similarity	0.6488	NPC279527
Remote Similarity	0.6485	NPC193410
Remote Similarity	0.6484	NPC227582
Remote Similarity	0.6479	NPC147957
Remote Similarity	0.6478	NPC264589
Remote Similarity	0.6474	NPC301760
Remote Similarity	0.6474	NPC471164
Remote Similarity	0.6474	NPC475761
Remote Similarity	0.6471	NPC469671
Remote Similarity	0.6471	NPC126676
Remote Similarity	0.6471	NPC473498
Remote Similarity	0.6471	NPC300299
Remote Similarity	0.6467	NPC292143
Remote Similarity	0.6467	NPC194640
Remote Similarity	0.6467	NPC477432
Remote Similarity	0.6467	NPC311276
Remote Similarity	0.6467	NPC139506
Remote Similarity	0.6467	NPC21174
Remote Similarity	0.6467	NPC271797
Remote Similarity	0.6463	NPC84317
Remote Similarity	0.6463	NPC141353
Remote Similarity	0.6463	NPC317758
Remote Similarity	0.646	NPC187951
Remote Similarity	0.6456	NPC311330
Remote Similarity	0.6456	NPC190945
Remote Similarity	0.645	NPC223595
Remote Similarity	0.645	NPC167724
Remote Similarity	0.645	NPC224970
Remote Similarity	0.6446	NPC248117
Remote Similarity	0.6446	NPC143457
Remote Similarity	0.6446	NPC315368
Remote Similarity	0.6442	NPC281094
Remote Similarity	0.6437	NPC15840
Remote Similarity	0.6437	NPC91179
Remote Similarity	0.6429	NPC471130
Remote Similarity	0.6425	NPC206967
Remote Similarity	0.6425	NPC472112
Remote Similarity	0.6424	NPC314098
Remote Similarity	0.6424	NPC61013
Remote Similarity	0.6424	NPC469762
Remote Similarity	0.6423	NPC172170
Remote Similarity	0.642	NPC471742
Remote Similarity	0.642	NPC228835
Remote Similarity	0.6419	NPC325013
Remote Similarity	0.6419	NPC205946
Remote Similarity	0.6416	NPC248454
Remote Similarity	0.6415	NPC119569
Remote Similarity	0.6413	NPC472296
Remote Similarity	0.6413	NPC472297
Remote Similarity	0.6412	NPC471943
Remote Similarity	0.641	NPC207554
Remote Similarity	0.641	NPC243162
Remote Similarity	0.6409	NPC45850
Remote Similarity	0.6407	NPC472117
Remote Similarity	0.6407	NPC88970

Drug Structure

NPD2470 OpenBabel08211702172D 24 26 0 0 1 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3176 2.3849 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -5.3007 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.1097 1.4067 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 0.6636 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 -7.7734 0.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 H 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 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016194
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	130349
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.15
ALogP	0.216
MLogP	2.78
XLogP	2.853
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	74.05
RO5 Violation	0