NPASS drugs

Drug Information

Drug ID:	NPD4300
Drug Name:
Molecular Formula:	C21H13F3N2O
Canonical SMILES:	O=C1/C(=N/c2cccc(c2)C(F)(F)F)/c2c(N1c1ccccc1)cccc2
Standard InCHI:	InChI=1S/C21H13F3N2O/c22-21(23,24)14-7-6-8-15(13-14)25-19-17-11-4-5-12-18(17)26(20(19)27)16-9-2-1-3-10-16/h1-13H/b25-19+
Standard InCHIKey:	TXCGMRVPXUBHAL-NCELDCMTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4300

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	301
0.1-0.2	2355
0.2-0.3	10376
0.3-0.4	12713
0.4-0.5	2985
0.5-0.6	1776
0.6-0.7	360
0.7-0.8	24
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	0.7569	NPC471574
Intermediate Similarity	0.75	NPC207554
Intermediate Similarity	0.7415	NPC136002
Intermediate Similarity	0.7368	NPC295021
Intermediate Similarity	0.7343	NPC300299
Intermediate Similarity	0.7338	NPC477887
Intermediate Similarity	0.7234	NPC187231
Intermediate Similarity	0.7209	NPC302790
Intermediate Similarity	0.7197	NPC296163
Intermediate Similarity	0.7197	NPC187036
Intermediate Similarity	0.7153	NPC257490
Intermediate Similarity	0.7143	NPC200743
Intermediate Similarity	0.7111	NPC192209
Intermediate Similarity	0.7092	NPC476950
Intermediate Similarity	0.7089	NPC194881
Intermediate Similarity	0.7081	NPC471943
Intermediate Similarity	0.7078	NPC117032
Intermediate Similarity	0.7075	NPC83214
Intermediate Similarity	0.705	NPC254698
Intermediate Similarity	0.7047	NPC238499
Intermediate Similarity	0.7042	NPC209389
Intermediate Similarity	0.7014	NPC207428
Intermediate Similarity	0.7	NPC277157
Intermediate Similarity	0.7	NPC79618
Remote Similarity	0.698	NPC2823
Remote Similarity	0.6978	NPC268534
Remote Similarity	0.6963	NPC288232
Remote Similarity	0.6957	NPC56233
Remote Similarity	0.6939	NPC471123
Remote Similarity	0.6939	NPC325599
Remote Similarity	0.6928	NPC478186
Remote Similarity	0.6884	NPC226143
Remote Similarity	0.6884	NPC177684
Remote Similarity	0.6884	NPC291962
Remote Similarity	0.6861	NPC313449
Remote Similarity	0.6846	NPC469560
Remote Similarity	0.6846	NPC65408
Remote Similarity	0.6835	NPC112373
Remote Similarity	0.6835	NPC161956
Remote Similarity	0.6835	NPC258531
Remote Similarity	0.6805	NPC470205
Remote Similarity	0.68	NPC315051
Remote Similarity	0.6794	NPC473498
Remote Similarity	0.6792	NPC104345
Remote Similarity	0.6774	NPC237649
Remote Similarity	0.6774	NPC300596
Remote Similarity	0.677	NPC476231
Remote Similarity	0.6763	NPC162689
Remote Similarity	0.6763	NPC54102
Remote Similarity	0.6759	NPC9856
Remote Similarity	0.6753	NPC470440
Remote Similarity	0.6742	NPC434
Remote Similarity	0.6728	NPC271797
Remote Similarity	0.6728	NPC21174
Remote Similarity	0.6714	NPC179605
Remote Similarity	0.6714	NPC279385
Remote Similarity	0.6709	NPC281094
Remote Similarity	0.6691	NPC264580
Remote Similarity	0.6689	NPC473930
Remote Similarity	0.6689	NPC316104
Remote Similarity	0.6689	NPC162417
Remote Similarity	0.6687	NPC161861
Remote Similarity	0.6687	NPC76982
Remote Similarity	0.6686	NPC88110
Remote Similarity	0.6667	NPC122553
Remote Similarity	0.6667	NPC21429
Remote Similarity	0.6667	NPC103292
Remote Similarity	0.6646	NPC114637
Remote Similarity	0.6645	NPC471164
Remote Similarity	0.6645	NPC470301
Remote Similarity	0.6645	NPC312092
Remote Similarity	0.6643	NPC192533
Remote Similarity	0.6628	NPC133003
Remote Similarity	0.6628	NPC99939
Remote Similarity	0.6628	NPC308931
Remote Similarity	0.6627	NPC474041
Remote Similarity	0.6621	NPC250361
Remote Similarity	0.6621	NPC478079
Remote Similarity	0.662	NPC39818
Remote Similarity	0.6609	NPC473666
Remote Similarity	0.6605	NPC143457
Remote Similarity	0.6603	NPC254798
Remote Similarity	0.6597	NPC122718
Remote Similarity	0.659	NPC135601
Remote Similarity	0.659	NPC17273
Remote Similarity	0.659	NPC141612
Remote Similarity	0.6582	NPC66936
Remote Similarity	0.6577	NPC184437
Remote Similarity	0.6575	NPC150863
Remote Similarity	0.6564	NPC478185
Remote Similarity	0.6564	NPC88970
Remote Similarity	0.6548	NPC475594
Remote Similarity	0.6548	NPC469529
Remote Similarity	0.6543	NPC293487
Remote Similarity	0.6536	NPC186284
Remote Similarity	0.6536	NPC22082
Remote Similarity	0.6531	NPC473762
Remote Similarity	0.6524	NPC478182
Remote Similarity	0.651	NPC475450
Remote Similarity	0.6509	NPC475607
Remote Similarity	0.6509	NPC471743
Remote Similarity	0.65	NPC148140
Remote Similarity	0.6497	NPC471386
Remote Similarity	0.6489	NPC291610
Remote Similarity	0.6488	NPC252572
Remote Similarity	0.6486	NPC473587
Remote Similarity	0.6485	NPC471130
Remote Similarity	0.6471	NPC474081
Remote Similarity	0.6471	NPC64436
Remote Similarity	0.6462	NPC75496
Remote Similarity	0.6458	NPC41174
Remote Similarity	0.6454	NPC81561
Remote Similarity	0.6449	NPC57051
Remote Similarity	0.6449	NPC314141
Remote Similarity	0.6446	NPC478183
Remote Similarity	0.6444	NPC164802
Remote Similarity	0.6443	NPC475428
Remote Similarity	0.6443	NPC53044
Remote Similarity	0.6433	NPC248462
Remote Similarity	0.6433	NPC324445
Remote Similarity	0.6433	NPC475761
Remote Similarity	0.6429	NPC355
Remote Similarity	0.6429	NPC104483
Remote Similarity	0.6424	NPC478184
Remote Similarity	0.642	NPC29285
Remote Similarity	0.6419	NPC472245
Remote Similarity	0.6419	NPC314431
Remote Similarity	0.6419	NPC280807
Remote Similarity	0.6416	NPC117027
Remote Similarity	0.6415	NPC473329
Remote Similarity	0.6412	NPC151635
Remote Similarity	0.6402	NPC27904
Remote Similarity	0.64	NPC478077
Remote Similarity	0.64	NPC179365
Remote Similarity	0.6395	NPC91179
Remote Similarity	0.6386	NPC115232
Remote Similarity	0.6384	NPC324091
Remote Similarity	0.638	NPC299594
Remote Similarity	0.638	NPC113946
Remote Similarity	0.638	NPC222029
Remote Similarity	0.6374	NPC284775
Remote Similarity	0.6369	NPC65080
Remote Similarity	0.6364	NPC214106
Remote Similarity	0.6364	NPC130251
Remote Similarity	0.6364	NPC242116
Remote Similarity	0.6364	NPC469741
Remote Similarity	0.6352	NPC477134
Remote Similarity	0.6352	NPC109787
Remote Similarity	0.6349	NPC78154
Remote Similarity	0.6348	NPC476460
Remote Similarity	0.6341	NPC276085
Remote Similarity	0.6338	NPC220698
Remote Similarity	0.6337	NPC11126
Remote Similarity	0.6333	NPC40364
Remote Similarity	0.6333	NPC22079
Remote Similarity	0.6331	NPC6982
Remote Similarity	0.6323	NPC301760
Remote Similarity	0.6322	NPC243058
Remote Similarity	0.6319	NPC215519
Remote Similarity	0.6319	NPC51054
Remote Similarity	0.6319	NPC475915
Remote Similarity	0.6312	NPC147957
Remote Similarity	0.631	NPC475248
Remote Similarity	0.631	NPC63047
Remote Similarity	0.6303	NPC225319
Remote Similarity	0.6303	NPC201424
Remote Similarity	0.6299	NPC314102
Remote Similarity	0.6299	NPC251722
Remote Similarity	0.6286	NPC477003
Remote Similarity	0.6286	NPC228835
Remote Similarity	0.6282	NPC284635
Remote Similarity	0.6279	NPC219848
Remote Similarity	0.6279	NPC28848
Remote Similarity	0.6279	NPC14325
Remote Similarity	0.6275	NPC198988
Remote Similarity	0.6273	NPC33421
Remote Similarity	0.6272	NPC91895
Remote Similarity	0.6272	NPC32534
Remote Similarity	0.6266	NPC242556
Remote Similarity	0.6265	NPC472101
Remote Similarity	0.6265	NPC472117
Remote Similarity	0.6265	NPC472120
Remote Similarity	0.6259	NPC474926
Remote Similarity	0.6257	NPC13367
Remote Similarity	0.6257	NPC293216
Remote Similarity	0.6257	NPC469938
Remote Similarity	0.625	NPC172170
Remote Similarity	0.625	NPC476341
Remote Similarity	0.6243	NPC256268
Remote Similarity	0.6242	NPC308197
Remote Similarity	0.6242	NPC6436
Remote Similarity	0.6228	NPC8104
Remote Similarity	0.6228	NPC271734
Remote Similarity	0.6224	NPC228515
Remote Similarity	0.6218	NPC88097
Remote Similarity	0.6215	NPC90415
Remote Similarity	0.6215	NPC94752
Remote Similarity	0.6207	NPC15840
Remote Similarity	0.6207	NPC73994
Remote Similarity	0.6205	NPC472102

Drug Structure

NPD4300 OpenBabel08211705262D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -3.0296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 -2.1636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.6636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 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 0.4612 1.7213 0.0000 O 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 10 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003096
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1471834
ChEBI
CAS Number

Drug Properties

Molecular Weight	366.10
ALogP	0.3577
MLogP	3.11
XLogP	7.732
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	32.67
RO5 Violation	1