NPASS drugs

Drug Information

Drug ID:	NPD1273
Drug Name:	SKF-96231
Molecular Formula:	C14H14N4O2
Canonical SMILES:	CCCOc1ccccc1c1nc(O)c2c(n1)[nH]cn2
Standard InCHI:	InChI=1S/C14H14N4O2/c1-2-7-20-10-6-4-3-5-9(10)12-17-13-11(14(19)18-12)15-8-16-13/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18,19)
Standard InCHIKey:	PQTJTRTXCNZDFT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1273

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	459
0.1-0.2	5435
0.2-0.3	7731
0.3-0.4	10128
0.4-0.5	5059
0.5-0.6	1534
0.6-0.7	498
0.7-0.8	46
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	0.7797	NPC160666
Intermediate Similarity	0.7748	NPC250178
Intermediate Similarity	0.7636	NPC471603
Intermediate Similarity	0.7613	NPC470799
Intermediate Similarity	0.7613	NPC8022
Intermediate Similarity	0.7535	NPC19872
Intermediate Similarity	0.7476	NPC230805
Intermediate Similarity	0.7458	NPC472067
Intermediate Similarity	0.7458	NPC472031
Intermediate Similarity	0.7458	NPC472066
Intermediate Similarity	0.7448	NPC472068
Intermediate Similarity	0.7446	NPC115595
Intermediate Similarity	0.738	NPC130570
Intermediate Similarity	0.7359	NPC187145
Intermediate Similarity	0.7342	NPC185782
Intermediate Similarity	0.7333	NPC50511
Intermediate Similarity	0.7321	NPC26679
Intermediate Similarity	0.73	NPC30540
Intermediate Similarity	0.7273	NPC476138
Intermediate Similarity	0.7273	NPC245816
Intermediate Similarity	0.7248	NPC18487
Intermediate Similarity	0.7235	NPC267928
Intermediate Similarity	0.722	NPC164664
Intermediate Similarity	0.7212	NPC476287
Intermediate Similarity	0.719	NPC144114
Intermediate Similarity	0.7177	NPC150447
Intermediate Similarity	0.7171	NPC278874
Intermediate Similarity	0.7169	NPC476167
Intermediate Similarity	0.715	NPC472289
Intermediate Similarity	0.7136	NPC121772
Intermediate Similarity	0.713	NPC213530
Intermediate Similarity	0.713	NPC193267
Intermediate Similarity	0.7123	NPC192315
Intermediate Similarity	0.7104	NPC232727
Intermediate Similarity	0.7101	NPC105758
Intermediate Similarity	0.7101	NPC476688
Intermediate Similarity	0.7101	NPC476686
Intermediate Similarity	0.7067	NPC208060
Intermediate Similarity	0.7066	NPC295452
Intermediate Similarity	0.7066	NPC171393
Intermediate Similarity	0.7048	NPC242923
Intermediate Similarity	0.7028	NPC477891
Intermediate Similarity	0.7028	NPC161887
Intermediate Similarity	0.7009	NPC470500
Intermediate Similarity	0.7004	NPC113369
Intermediate Similarity	0.7	NPC288349
Remote Similarity	0.6996	NPC310118
Remote Similarity	0.6992	NPC9729
Remote Similarity	0.6983	NPC48317
Remote Similarity	0.6982	NPC176538
Remote Similarity	0.6976	NPC224632
Remote Similarity	0.6964	NPC51854
Remote Similarity	0.6962	NPC314954
Remote Similarity	0.696	NPC209769
Remote Similarity	0.6948	NPC219963
Remote Similarity	0.6944	NPC254762
Remote Similarity	0.6941	NPC84853
Remote Similarity	0.693	NPC11464
Remote Similarity	0.692	NPC110151
Remote Similarity	0.6916	NPC287208
Remote Similarity	0.6912	NPC110741
Remote Similarity	0.6909	NPC280638
Remote Similarity	0.6898	NPC316756
Remote Similarity	0.6895	NPC324149
Remote Similarity	0.6889	NPC223427
Remote Similarity	0.6884	NPC284678
Remote Similarity	0.6878	NPC242209
Remote Similarity	0.6875	NPC469554
Remote Similarity	0.6869	NPC266551
Remote Similarity	0.6867	NPC56271
Remote Similarity	0.6865	NPC63109
Remote Similarity	0.6861	NPC187558
Remote Similarity	0.6857	NPC39092
Remote Similarity	0.6856	NPC5145
Remote Similarity	0.6856	NPC123976
Remote Similarity	0.6856	NPC167860
Remote Similarity	0.6851	NPC60621
Remote Similarity	0.6837	NPC48938
Remote Similarity	0.6833	NPC21461
Remote Similarity	0.6818	NPC182222
Remote Similarity	0.6805	NPC101543
Remote Similarity	0.6787	NPC226202
Remote Similarity	0.6777	NPC180504
Remote Similarity	0.6772	NPC74619
Remote Similarity	0.6766	NPC292958
Remote Similarity	0.6729	NPC283152
Remote Similarity	0.6726	NPC251090
Remote Similarity	0.6726	NPC13880
Remote Similarity	0.6713	NPC474798
Remote Similarity	0.6712	NPC307963
Remote Similarity	0.6711	NPC128823
Remote Similarity	0.6711	NPC470930
Remote Similarity	0.6708	NPC107160
Remote Similarity	0.6697	NPC20249
Remote Similarity	0.6697	NPC42591
Remote Similarity	0.6696	NPC70956
Remote Similarity	0.6696	NPC291535
Remote Similarity	0.6696	NPC243834
Remote Similarity	0.6696	NPC475085
Remote Similarity	0.6696	NPC475112
Remote Similarity	0.6696	NPC476465
Remote Similarity	0.6695	NPC469592
Remote Similarity	0.6695	NPC471080
Remote Similarity	0.6667	NPC258048
Remote Similarity	0.6667	NPC103687
Remote Similarity	0.6667	NPC174672
Remote Similarity	0.6667	NPC132631
Remote Similarity	0.6651	NPC177404
Remote Similarity	0.664	NPC477861
Remote Similarity	0.6639	NPC473185
Remote Similarity	0.6638	NPC285558
Remote Similarity	0.6638	NPC475070
Remote Similarity	0.6637	NPC475190
Remote Similarity	0.6636	NPC317054
Remote Similarity	0.6636	NPC118776
Remote Similarity	0.6627	NPC477796
Remote Similarity	0.6627	NPC477806
Remote Similarity	0.6627	NPC477805
Remote Similarity	0.6627	NPC477795
Remote Similarity	0.6626	NPC260434
Remote Similarity	0.6624	NPC282247
Remote Similarity	0.6624	NPC473179
Remote Similarity	0.6624	NPC308906
Remote Similarity	0.662	NPC121658
Remote Similarity	0.662	NPC42979
Remote Similarity	0.662	NPC14651
Remote Similarity	0.6614	NPC471891
Remote Similarity	0.6609	NPC476106
Remote Similarity	0.6606	NPC296527
Remote Similarity	0.6605	NPC288943
Remote Similarity	0.6605	NPC224764
Remote Similarity	0.6594	NPC475774
Remote Similarity	0.6583	NPC122436
Remote Similarity	0.6582	NPC469594
Remote Similarity	0.6577	NPC76748
Remote Similarity	0.6573	NPC476518
Remote Similarity	0.6568	NPC170114
Remote Similarity	0.656	NPC314394
Remote Similarity	0.6556	NPC125597
Remote Similarity	0.6553	NPC266931
Remote Similarity	0.6552	NPC475910
Remote Similarity	0.6547	NPC92111
Remote Similarity	0.6546	NPC148889
Remote Similarity	0.6542	NPC470501
Remote Similarity	0.6535	NPC315957
Remote Similarity	0.6532	NPC242928
Remote Similarity	0.6529	NPC202503
Remote Similarity	0.6528	NPC77101
Remote Similarity	0.6527	NPC132642
Remote Similarity	0.6525	NPC470549
Remote Similarity	0.6524	NPC174758
Remote Similarity	0.6522	NPC103388
Remote Similarity	0.652	NPC72211
Remote Similarity	0.6518	NPC295228
Remote Similarity	0.6511	NPC316981
Remote Similarity	0.65	NPC470502
Remote Similarity	0.65	NPC473317
Remote Similarity	0.65	NPC84478
Remote Similarity	0.6496	NPC26543
Remote Similarity	0.649	NPC476451
Remote Similarity	0.6486	NPC46580
Remote Similarity	0.6486	NPC66083
Remote Similarity	0.6486	NPC41982
Remote Similarity	0.6471	NPC314002
Remote Similarity	0.6468	NPC472434
Remote Similarity	0.6465	NPC252590
Remote Similarity	0.6462	NPC118511
Remote Similarity	0.6461	NPC2497
Remote Similarity	0.6457	NPC63971
Remote Similarity	0.6457	NPC91868
Remote Similarity	0.6453	NPC469589
Remote Similarity	0.6453	NPC80596
Remote Similarity	0.645	NPC200836
Remote Similarity	0.6447	NPC239954
Remote Similarity	0.6446	NPC470503
Remote Similarity	0.6445	NPC25899
Remote Similarity	0.6442	NPC26872
Remote Similarity	0.6441	NPC48353
Remote Similarity	0.6441	NPC128084
Remote Similarity	0.6438	NPC193777
Remote Similarity	0.6437	NPC141053
Remote Similarity	0.6435	NPC474409
Remote Similarity	0.6435	NPC111624
Remote Similarity	0.6434	NPC323244
Remote Similarity	0.6432	NPC477532
Remote Similarity	0.6432	NPC70259
Remote Similarity	0.6431	NPC165964
Remote Similarity	0.6429	NPC26850
Remote Similarity	0.6426	NPC473183
Remote Similarity	0.6425	NPC62069
Remote Similarity	0.6425	NPC204717
Remote Similarity	0.6423	NPC475253
Remote Similarity	0.6422	NPC96890
Remote Similarity	0.642	NPC471615
Remote Similarity	0.6419	NPC314940
Remote Similarity	0.6419	NPC473764
Remote Similarity	0.6416	NPC198673
Remote Similarity	0.6411	NPC473184
Remote Similarity	0.641	NPC82548
Remote Similarity	0.6408	NPC471762

Drug Structure

NPD1273 OpenBabel08211700192D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 2.5981 2.5000 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 1.7321 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 -3.2709 0.5000 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 2.5000 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 0.0000 1.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007480
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	270.11
ALogP	-1.2599
MLogP	2.34
XLogP	2.335
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	83.92
RO5 Violation	0