NPASS drugs

Drug Information

Drug ID:	NPD6449
Drug Name:
Molecular Formula:	C26H19FN4O2
Canonical SMILES:	OC(=N[C@H]1N=C(c2ccccc2F)c2c3N(C1=O)CCc3ccc2)c1cc2c([nH]1)cccc2
Standard InCHI:	InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m1/s1
Standard InCHIKey:	WKJDXKWFGJWGAS-XMMPIXPASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6449

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	356
0.1-0.2	2560
0.2-0.3	10059
0.3-0.4	12628
0.4-0.5	2210
0.5-0.6	1705
0.6-0.7	1106
0.7-0.8	265
0.8-0.85	1
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	0.8011	NPC141353
Intermediate Similarity	0.7989	NPC476118
Intermediate Similarity	0.7903	NPC91179
Intermediate Similarity	0.7831	NPC15102
Intermediate Similarity	0.7801	NPC213629
Intermediate Similarity	0.7789	NPC94752
Intermediate Similarity	0.7784	NPC195314
Intermediate Similarity	0.7692	NPC272174
Intermediate Similarity	0.7692	NPC271734
Intermediate Similarity	0.7667	NPC299594
Intermediate Similarity	0.7656	NPC474896
Intermediate Similarity	0.7656	NPC17059
Intermediate Similarity	0.7638	NPC471944
Intermediate Similarity	0.7633	NPC477715
Intermediate Similarity	0.7621	NPC478157
Intermediate Similarity	0.7619	NPC31097
Intermediate Similarity	0.7606	NPC59269
Intermediate Similarity	0.7596	NPC477714
Intermediate Similarity	0.757	NPC326363
Intermediate Similarity	0.7568	NPC317430
Intermediate Similarity	0.7552	NPC473189
Intermediate Similarity	0.7524	NPC31385
Intermediate Similarity	0.7524	NPC75634
Intermediate Similarity	0.7524	NPC110602
Intermediate Similarity	0.7524	NPC75726
Intermediate Similarity	0.75	NPC472294
Intermediate Similarity	0.75	NPC165495
Intermediate Similarity	0.7487	NPC131887
Intermediate Similarity	0.7487	NPC314394
Intermediate Similarity	0.7487	NPC473640
Intermediate Similarity	0.7487	NPC171317
Intermediate Similarity	0.7458	NPC470440
Intermediate Similarity	0.7451	NPC54420
Intermediate Similarity	0.745	NPC100321
Intermediate Similarity	0.745	NPC293917
Intermediate Similarity	0.7449	NPC243716
Intermediate Similarity	0.7448	NPC48938
Intermediate Similarity	0.7447	NPC161861
Intermediate Similarity	0.7447	NPC34508
Intermediate Similarity	0.7446	NPC16667
Intermediate Similarity	0.7436	NPC321708
Intermediate Similarity	0.7432	NPC92796
Intermediate Similarity	0.7432	NPC135141
Intermediate Similarity	0.7431	NPC325976
Intermediate Similarity	0.7429	NPC303658
Intermediate Similarity	0.7418	NPC285469
Intermediate Similarity	0.7409	NPC228835
Intermediate Similarity	0.7404	NPC31700
Intermediate Similarity	0.7402	NPC471191
Intermediate Similarity	0.74	NPC470499
Intermediate Similarity	0.7391	NPC82370
Intermediate Similarity	0.7391	NPC131718
Intermediate Similarity	0.738	NPC63751
Intermediate Similarity	0.7379	NPC162860
Intermediate Similarity	0.7379	NPC478158
Intermediate Similarity	0.7379	NPC476116
Intermediate Similarity	0.7376	NPC475506
Intermediate Similarity	0.7363	NPC207726
Intermediate Similarity	0.7363	NPC38736
Intermediate Similarity	0.7358	NPC132642
Intermediate Similarity	0.7353	NPC473376
Intermediate Similarity	0.735	NPC232130
Intermediate Similarity	0.7347	NPC221873
Intermediate Similarity	0.734	NPC155143
Intermediate Similarity	0.7333	NPC187951
Intermediate Similarity	0.7333	NPC37548
Intermediate Similarity	0.733	NPC15573
Intermediate Similarity	0.733	NPC217372
Intermediate Similarity	0.733	NPC183662
Intermediate Similarity	0.7327	NPC23420
Intermediate Similarity	0.7327	NPC106771
Intermediate Similarity	0.7327	NPC205254
Intermediate Similarity	0.7327	NPC303820
Intermediate Similarity	0.7316	NPC189812
Intermediate Similarity	0.7316	NPC329688
Intermediate Similarity	0.7302	NPC158129
Intermediate Similarity	0.7292	NPC11126
Intermediate Similarity	0.7292	NPC219336
Intermediate Similarity	0.7292	NPC270009
Intermediate Similarity	0.7292	NPC472443
Intermediate Similarity	0.7291	NPC475935
Intermediate Similarity	0.7291	NPC94211
Intermediate Similarity	0.7291	NPC52909
Intermediate Similarity	0.7282	NPC476319
Intermediate Similarity	0.7281	NPC33949
Intermediate Similarity	0.7273	NPC94157
Intermediate Similarity	0.7273	NPC294620
Intermediate Similarity	0.7269	NPC214142
Intermediate Similarity	0.7269	NPC24370
Intermediate Similarity	0.7269	NPC319232
Intermediate Similarity	0.7268	NPC470205
Intermediate Similarity	0.7264	NPC141454
Intermediate Similarity	0.7263	NPC472123
Intermediate Similarity	0.726	NPC5145
Intermediate Similarity	0.7256	NPC229893
Intermediate Similarity	0.7255	NPC193761
Intermediate Similarity	0.7251	NPC183407
Intermediate Similarity	0.7249	NPC280548
Intermediate Similarity	0.7248	NPC477176
Intermediate Similarity	0.7248	NPC470729
Intermediate Similarity	0.7243	NPC67056
Intermediate Similarity	0.7241	NPC470497
Intermediate Similarity	0.7238	NPC124005
Intermediate Similarity	0.7236	NPC324149
Intermediate Similarity	0.7235	NPC124920
Intermediate Similarity	0.7235	NPC118559
Intermediate Similarity	0.7235	NPC34580
Intermediate Similarity	0.7235	NPC261251
Intermediate Similarity	0.7235	NPC304307
Intermediate Similarity	0.7231	NPC190007
Intermediate Similarity	0.7222	NPC313884
Intermediate Similarity	0.7222	NPC98371
Intermediate Similarity	0.7219	NPC102423
Intermediate Similarity	0.7216	NPC192270
Intermediate Similarity	0.7215	NPC474877
Intermediate Similarity	0.7207	NPC242556
Intermediate Similarity	0.7202	NPC88363
Intermediate Similarity	0.7202	NPC100547
Intermediate Similarity	0.7198	NPC166492
Intermediate Similarity	0.7198	NPC473362
Intermediate Similarity	0.7198	NPC270918
Intermediate Similarity	0.7194	NPC99939
Intermediate Similarity	0.7194	NPC94943
Intermediate Similarity	0.7194	NPC308931
Intermediate Similarity	0.7189	NPC212742
Intermediate Similarity	0.7188	NPC288785
Intermediate Similarity	0.7188	NPC56618
Intermediate Similarity	0.7184	NPC470500
Intermediate Similarity	0.7184	NPC475070
Intermediate Similarity	0.7179	NPC19679
Intermediate Similarity	0.7179	NPC472444
Intermediate Similarity	0.7177	NPC475422
Intermediate Similarity	0.7174	NPC470507
Intermediate Similarity	0.7173	NPC474409
Intermediate Similarity	0.7172	NPC46413
Intermediate Similarity	0.7171	NPC476073
Intermediate Similarity	0.717	NPC322064
Intermediate Similarity	0.7169	NPC477175
Intermediate Similarity	0.7169	NPC322135
Intermediate Similarity	0.7169	NPC223409
Intermediate Similarity	0.7169	NPC95240
Intermediate Similarity	0.7169	NPC470730
Intermediate Similarity	0.7163	NPC314957
Intermediate Similarity	0.7157	NPC249040
Intermediate Similarity	0.7156	NPC471080
Intermediate Similarity	0.7156	NPC469592
Intermediate Similarity	0.7156	NPC473185
Intermediate Similarity	0.715	NPC293472
Intermediate Similarity	0.715	NPC99666
Intermediate Similarity	0.7143	NPC49954
Intermediate Similarity	0.7143	NPC474561
Intermediate Similarity	0.7143	NPC72956
Intermediate Similarity	0.7143	NPC320968
Intermediate Similarity	0.7143	NPC160105
Intermediate Similarity	0.7136	NPC14288
Intermediate Similarity	0.7136	NPC472285
Intermediate Similarity	0.7136	NPC79386
Intermediate Similarity	0.7136	NPC476098
Intermediate Similarity	0.7136	NPC304926
Intermediate Similarity	0.7136	NPC475969
Intermediate Similarity	0.7136	NPC475859
Intermediate Similarity	0.7136	NPC305984
Intermediate Similarity	0.7136	NPC476041
Intermediate Similarity	0.7136	NPC477177
Intermediate Similarity	0.713	NPC28945
Intermediate Similarity	0.7129	NPC223791
Intermediate Similarity	0.7129	NPC107077
Intermediate Similarity	0.7128	NPC194640
Intermediate Similarity	0.7126	NPC473930
Intermediate Similarity	0.7123	NPC194740
Intermediate Similarity	0.7122	NPC300183
Intermediate Similarity	0.712	NPC469760
Intermediate Similarity	0.712	NPC469786
Intermediate Similarity	0.712	NPC6982
Intermediate Similarity	0.712	NPC469763
Intermediate Similarity	0.712	NPC73952
Intermediate Similarity	0.712	NPC469765
Intermediate Similarity	0.712	NPC259644
Intermediate Similarity	0.712	NPC25008
Intermediate Similarity	0.7113	NPC72980
Intermediate Similarity	0.7112	NPC473320
Intermediate Similarity	0.7112	NPC229173
Intermediate Similarity	0.7112	NPC279918
Intermediate Similarity	0.7109	NPC471194
Intermediate Similarity	0.7109	NPC6865
Intermediate Similarity	0.7109	NPC471193
Intermediate Similarity	0.7109	NPC153980
Intermediate Similarity	0.7104	NPC321592
Intermediate Similarity	0.7104	NPC54803
Intermediate Similarity	0.7104	NPC165743
Intermediate Similarity	0.7103	NPC473310
Intermediate Similarity	0.7101	NPC470505
Intermediate Similarity	0.7098	NPC134586
Intermediate Similarity	0.7097	NPC469762
Intermediate Similarity	0.7094	NPC227582
Intermediate Similarity	0.7092	NPC212535
Intermediate Similarity	0.7092	NPC139291
Intermediate Similarity	0.7092	NPC472108
Intermediate Similarity	0.709	NPC470508
Intermediate Similarity	0.7089	NPC471192

Drug Structure

NPD6449 OpenBabel08211710072D 35 40 0 0 1 0 0 0 0 0999 V2000 2.7831 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 3.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -2.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 -1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 0.1401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4995 -1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 0.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 1.5822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -0.7411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 0.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -0.7387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 1.4809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -2.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 0.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 -3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 16 2 0 0 0 0 7 15 1 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 25 30 2 3 0 0 0 25 32 1 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 28 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014747
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132916
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.15
ALogP	-0.3579
MLogP	3.55
XLogP	5.928
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	81.05
RO5 Violation	1