NPASS drugs

Drug Information

Drug ID:	NPD1506
Drug Name:	KF-17625
Molecular Formula:	C15H10N4O
Canonical SMILES:	O=c1n(c2ccccc2)c2ncccc2c2c1[nH]cn2
Standard InCHI:	InChI=1S/C15H10N4O/c20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10/h1-9H,(H,17,18)
Standard InCHIKey:	NDDBRRFHXNPOLY-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1506

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	703
0.1-0.2	10761
0.2-0.3	13397
0.3-0.4	2637
0.4-0.5	1356
0.5-0.6	1346
0.6-0.7	606
0.7-0.8	82
0.8-0.85	1
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	0.8629	NPC116555
Intermediate Similarity	0.8382	NPC267811
Intermediate Similarity	0.7917	NPC191415
Intermediate Similarity	0.788	NPC267078
Intermediate Similarity	0.788	NPC935
Intermediate Similarity	0.7876	NPC102755
Intermediate Similarity	0.7844	NPC474357
Intermediate Similarity	0.7834	NPC470323
Intermediate Similarity	0.7794	NPC317701
Intermediate Similarity	0.7755	NPC135601
Intermediate Similarity	0.7755	NPC141612
Intermediate Similarity	0.7755	NPC17273
Intermediate Similarity	0.77	NPC326422
Intermediate Similarity	0.7653	NPC21429
Intermediate Similarity	0.7586	NPC167710
Intermediate Similarity	0.7565	NPC317054
Intermediate Similarity	0.755	NPC324091
Intermediate Similarity	0.7525	NPC133003
Intermediate Similarity	0.7513	NPC252572
Intermediate Similarity	0.75	NPC471194
Intermediate Similarity	0.75	NPC471193
Intermediate Similarity	0.7487	NPC473380
Intermediate Similarity	0.7487	NPC56233
Intermediate Similarity	0.7487	NPC240088
Intermediate Similarity	0.7475	NPC477003
Intermediate Similarity	0.7465	NPC282247
Intermediate Similarity	0.7449	NPC265710
Intermediate Similarity	0.7436	NPC151635
Intermediate Similarity	0.7411	NPC16659
Intermediate Similarity	0.7382	NPC478184
Intermediate Similarity	0.7371	NPC72956
Intermediate Similarity	0.7368	NPC470204
Intermediate Similarity	0.7343	NPC237414
Intermediate Similarity	0.734	NPC476460
Intermediate Similarity	0.7336	NPC6865
Intermediate Similarity	0.7336	NPC153980
Intermediate Similarity	0.733	NPC470203
Intermediate Similarity	0.7315	NPC147983
Intermediate Similarity	0.7315	NPC177996
Intermediate Similarity	0.731	NPC284775
Intermediate Similarity	0.7304	NPC216550
Intermediate Similarity	0.7282	NPC102592
Intermediate Similarity	0.7282	NPC128244
Intermediate Similarity	0.7282	NPC79356
Intermediate Similarity	0.7277	NPC122141
Intermediate Similarity	0.7235	NPC471192
Intermediate Similarity	0.7215	NPC63109
Intermediate Similarity	0.7212	NPC474389
Intermediate Similarity	0.7185	NPC74619
Intermediate Similarity	0.7184	NPC304203
Intermediate Similarity	0.7178	NPC99939
Intermediate Similarity	0.7178	NPC308931
Intermediate Similarity	0.7176	NPC473218
Intermediate Similarity	0.7176	NPC470702
Intermediate Similarity	0.7165	NPC233380
Intermediate Similarity	0.7156	NPC69843
Intermediate Similarity	0.715	NPC88110
Intermediate Similarity	0.715	NPC40530
Intermediate Similarity	0.715	NPC314281
Intermediate Similarity	0.7143	NPC476527
Intermediate Similarity	0.7143	NPC470703
Intermediate Similarity	0.7135	NPC293487
Intermediate Similarity	0.7129	NPC467063
Intermediate Similarity	0.7109	NPC469308
Intermediate Similarity	0.7098	NPC100104
Intermediate Similarity	0.7098	NPC470680
Intermediate Similarity	0.7078	NPC470731
Intermediate Similarity	0.7077	NPC42372
Intermediate Similarity	0.707	NPC266249
Intermediate Similarity	0.7065	NPC73994
Intermediate Similarity	0.7062	NPC225018
Intermediate Similarity	0.705	NPC237188
Intermediate Similarity	0.705	NPC157583
Intermediate Similarity	0.7047	NPC474492
Intermediate Similarity	0.7037	NPC282531
Intermediate Similarity	0.7035	NPC156003
Intermediate Similarity	0.7026	NPC478182
Intermediate Similarity	0.702	NPC54214
Intermediate Similarity	0.7019	NPC474180
Intermediate Similarity	0.7019	NPC188821
Intermediate Similarity	0.7015	NPC11126
Intermediate Similarity	0.7014	NPC477004
Intermediate Similarity	0.7014	NPC81535
Intermediate Similarity	0.7005	NPC123839
Remote Similarity	0.699	NPC103119
Remote Similarity	0.6985	NPC161861
Remote Similarity	0.6984	NPC114209
Remote Similarity	0.6984	NPC469811
Remote Similarity	0.6974	NPC478185
Remote Similarity	0.6972	NPC54981
Remote Similarity	0.6971	NPC272458
Remote Similarity	0.697	NPC471943
Remote Similarity	0.6963	NPC472260
Remote Similarity	0.6954	NPC478183
Remote Similarity	0.695	NPC293216
Remote Similarity	0.695	NPC469529
Remote Similarity	0.6947	NPC321911
Remote Similarity	0.6944	NPC243850
Remote Similarity	0.6941	NPC471603
Remote Similarity	0.6939	NPC317105
Remote Similarity	0.6934	NPC284338
Remote Similarity	0.6931	NPC63545
Remote Similarity	0.693	NPC116622
Remote Similarity	0.6927	NPC476341
Remote Similarity	0.6927	NPC325903
Remote Similarity	0.6923	NPC470732
Remote Similarity	0.6923	NPC171393
Remote Similarity	0.6923	NPC210123
Remote Similarity	0.6923	NPC295452
Remote Similarity	0.6919	NPC174281
Remote Similarity	0.6919	NPC475286
Remote Similarity	0.6912	NPC470205
Remote Similarity	0.6911	NPC471655
Remote Similarity	0.6898	NPC471191
Remote Similarity	0.6898	NPC472064
Remote Similarity	0.6895	NPC201380
Remote Similarity	0.6895	NPC179787
Remote Similarity	0.6893	NPC62749
Remote Similarity	0.6892	NPC27041
Remote Similarity	0.6891	NPC120070
Remote Similarity	0.6891	NPC476219
Remote Similarity	0.6884	NPC91895
Remote Similarity	0.6884	NPC32534
Remote Similarity	0.6878	NPC467188
Remote Similarity	0.6878	NPC228835
Remote Similarity	0.6872	NPC300238
Remote Similarity	0.6869	NPC114637
Remote Similarity	0.6863	NPC307191
Remote Similarity	0.6858	NPC229893
Remote Similarity	0.6858	NPC476817
Remote Similarity	0.6854	NPC19696
Remote Similarity	0.6854	NPC136957
Remote Similarity	0.6852	NPC473376
Remote Similarity	0.684	NPC106824
Remote Similarity	0.684	NPC77101
Remote Similarity	0.6839	NPC251391
Remote Similarity	0.6837	NPC472069
Remote Similarity	0.6837	NPC472063
Remote Similarity	0.6837	NPC472062
Remote Similarity	0.6835	NPC71238
Remote Similarity	0.6829	NPC270834
Remote Similarity	0.682	NPC472065
Remote Similarity	0.6812	NPC94752
Remote Similarity	0.6808	NPC34837
Remote Similarity	0.6808	NPC474916
Remote Similarity	0.6798	NPC83774
Remote Similarity	0.6792	NPC329765
Remote Similarity	0.6792	NPC476526
Remote Similarity	0.6792	NPC48117
Remote Similarity	0.6791	NPC471944
Remote Similarity	0.6787	NPC118940
Remote Similarity	0.6782	NPC471579
Remote Similarity	0.678	NPC470677
Remote Similarity	0.6779	NPC17059
Remote Similarity	0.6776	NPC268744
Remote Similarity	0.6776	NPC475914
Remote Similarity	0.6776	NPC201266
Remote Similarity	0.6776	NPC220797
Remote Similarity	0.6776	NPC474318
Remote Similarity	0.6776	NPC153123
Remote Similarity	0.6771	NPC322064
Remote Similarity	0.6768	NPC265100
Remote Similarity	0.6768	NPC21174
Remote Similarity	0.6768	NPC271797
Remote Similarity	0.6754	NPC143872
Remote Similarity	0.6746	NPC472289
Remote Similarity	0.6746	NPC255909
Remote Similarity	0.6744	NPC166209
Remote Similarity	0.6744	NPC77241
Remote Similarity	0.6744	NPC13456
Remote Similarity	0.6744	NPC269203
Remote Similarity	0.6741	NPC238945
Remote Similarity	0.674	NPC312942
Remote Similarity	0.674	NPC327095
Remote Similarity	0.6736	NPC473878
Remote Similarity	0.6735	NPC236711
Remote Similarity	0.6732	NPC61011
Remote Similarity	0.6732	NPC24864
Remote Similarity	0.6719	NPC105811
Remote Similarity	0.6711	NPC40455
Remote Similarity	0.671	NPC477175
Remote Similarity	0.671	NPC470730
Remote Similarity	0.6702	NPC204141
Remote Similarity	0.6702	NPC470440
Remote Similarity	0.6701	NPC470233
Remote Similarity	0.6701	NPC80681
Remote Similarity	0.6701	NPC470679
Remote Similarity	0.6701	NPC70406
Remote Similarity	0.6701	NPC217021
Remote Similarity	0.67	NPC49217
Remote Similarity	0.6684	NPC123906
Remote Similarity	0.6683	NPC12649
Remote Similarity	0.6683	NPC274981
Remote Similarity	0.6682	NPC57398
Remote Similarity	0.6681	NPC475859
Remote Similarity	0.6681	NPC19170
Remote Similarity	0.6681	NPC475969
Remote Similarity	0.6667	NPC280852
Remote Similarity	0.6667	NPC202812
Remote Similarity	0.6667	NPC121327

Drug Structure

NPD1506 OpenBabel08211701082D 21 24 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -0.0000 -3.0000 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 -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 3.2709 -0.5000 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 0.8660 -1.5000 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 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 0.8660 0.5000 0.0000 C 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 2.6831 -1.3090 0.0000 N 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 -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 2.9921 1.2601 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 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014015
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	262.09
ALogP	-1.0552
MLogP	2.56
XLogP	3.409
HDA	5
HBD	1
Rotatable Bonds	1
TPSA	61.88
RO5 Violation	0