NPASS drugs

Drug Information

Drug ID:	NPD3247
Drug Name:
Molecular Formula:	C19H15F4N5O2
Canonical SMILES:	N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)O[C@@H](C1)C(F)(F)F)F
Standard InCHI:	InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
Standard InCHIKey:	MELQHVBGGSKVJQ-YJBOKZPZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3247

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	302
0.1-0.2	2497
0.2-0.3	11285
0.3-0.4	12566
0.4-0.5	1761
0.5-0.6	1654
0.6-0.7	807
0.7-0.8	18
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	0.7286	NPC472064
Intermediate Similarity	0.7246	NPC284338
Intermediate Similarity	0.7233	NPC106824
Intermediate Similarity	0.7225	NPC472063
Intermediate Similarity	0.7225	NPC472062
Intermediate Similarity	0.7225	NPC472069
Intermediate Similarity	0.7204	NPC472065
Intermediate Similarity	0.7129	NPC118084
Intermediate Similarity	0.7122	NPC216550
Intermediate Similarity	0.7103	NPC472070
Intermediate Similarity	0.705	NPC73994
Intermediate Similarity	0.7035	NPC157583
Intermediate Similarity	0.7028	NPC317701
Intermediate Similarity	0.7015	NPC191415
Intermediate Similarity	0.7005	NPC471194
Intermediate Similarity	0.7005	NPC471193
Intermediate Similarity	0.7	NPC123395
Intermediate Similarity	0.7	NPC81535
Remote Similarity	0.6995	NPC327592
Remote Similarity	0.699	NPC70949
Remote Similarity	0.6981	NPC328318
Remote Similarity	0.6981	NPC328596
Remote Similarity	0.698	NPC102755
Remote Similarity	0.6963	NPC317373
Remote Similarity	0.6952	NPC34837
Remote Similarity	0.695	NPC237188
Remote Similarity	0.6946	NPC46895
Remote Similarity	0.6946	NPC207851
Remote Similarity	0.6946	NPC477003
Remote Similarity	0.6943	NPC80681
Remote Similarity	0.6927	NPC6865
Remote Similarity	0.6927	NPC153980
Remote Similarity	0.6911	NPC251391
Remote Similarity	0.6909	NPC471192
Remote Similarity	0.6893	NPC103119
Remote Similarity	0.6881	NPC72956
Remote Similarity	0.6881	NPC61011
Remote Similarity	0.6878	NPC94752
Remote Similarity	0.6875	NPC209362
Remote Similarity	0.6866	NPC473380
Remote Similarity	0.6866	NPC240088
Remote Similarity	0.6863	NPC467063
Remote Similarity	0.6862	NPC467188
Remote Similarity	0.6859	NPC70406
Remote Similarity	0.6844	NPC64216
Remote Similarity	0.6842	NPC326422
Remote Similarity	0.6835	NPC123839
Remote Similarity	0.6829	NPC133003
Remote Similarity	0.6825	NPC167710
Remote Similarity	0.6822	NPC143977
Remote Similarity	0.682	NPC266249
Remote Similarity	0.6818	NPC54744
Remote Similarity	0.6808	NPC121327
Remote Similarity	0.6798	NPC16659
Remote Similarity	0.6789	NPC105811
Remote Similarity	0.6782	NPC83774
Remote Similarity	0.6782	NPC284775
Remote Similarity	0.678	NPC21429
Remote Similarity	0.6779	NPC472112
Remote Similarity	0.6779	NPC324091
Remote Similarity	0.6773	NPC318299
Remote Similarity	0.6773	NPC118940
Remote Similarity	0.6771	NPC472260
Remote Similarity	0.6768	NPC114637
Remote Similarity	0.6766	NPC293216
Remote Similarity	0.6754	NPC123906
Remote Similarity	0.6749	NPC265710
Remote Similarity	0.6746	NPC473763
Remote Similarity	0.6746	NPC117244
Remote Similarity	0.6746	NPC476460
Remote Similarity	0.6743	NPC116555
Remote Similarity	0.6742	NPC317752
Remote Similarity	0.6742	NPC234078
Remote Similarity	0.6742	NPC221100
Remote Similarity	0.6731	NPC255909
Remote Similarity	0.6727	NPC320968
Remote Similarity	0.6719	NPC473878
Remote Similarity	0.6719	NPC313889
Remote Similarity	0.6718	NPC213914
Remote Similarity	0.6716	NPC161861
Remote Similarity	0.6715	NPC17273
Remote Similarity	0.6715	NPC141612
Remote Similarity	0.6715	NPC135601
Remote Similarity	0.6714	NPC472113
Remote Similarity	0.6714	NPC477041
Remote Similarity	0.6714	NPC477044
Remote Similarity	0.6712	NPC477979
Remote Similarity	0.6701	NPC478185
Remote Similarity	0.6699	NPC228835
Remote Similarity	0.6699	NPC258480
Remote Similarity	0.6698	NPC128244
Remote Similarity	0.6698	NPC102592
Remote Similarity	0.6698	NPC79356
Remote Similarity	0.6698	NPC245916
Remote Similarity	0.6696	NPC281049
Remote Similarity	0.6683	NPC469529
Remote Similarity	0.6683	NPC41717
Remote Similarity	0.6683	NPC56233
Remote Similarity	0.6682	NPC473376
Remote Similarity	0.6682	NPC177996
Remote Similarity	0.6682	NPC472295
Remote Similarity	0.6682	NPC269886
Remote Similarity	0.6682	NPC81802
Remote Similarity	0.6682	NPC477045
Remote Similarity	0.6682	NPC267343
Remote Similarity	0.6682	NPC147983
Remote Similarity	0.6682	NPC247735
Remote Similarity	0.6682	NPC472210
Remote Similarity	0.6667	NPC138370
Remote Similarity	0.6667	NPC478182
Remote Similarity	0.6667	NPC265100
Remote Similarity	0.6667	NPC311276
Remote Similarity	0.6651	NPC63199
Remote Similarity	0.6651	NPC196251
Remote Similarity	0.6651	NPC238457
Remote Similarity	0.6651	NPC102338
Remote Similarity	0.6651	NPC111602
Remote Similarity	0.665	NPC159125
Remote Similarity	0.665	NPC151635
Remote Similarity	0.6638	NPC89987
Remote Similarity	0.6636	NPC478158
Remote Similarity	0.6635	NPC272458
Remote Similarity	0.6635	NPC476527
Remote Similarity	0.6635	NPC472292
Remote Similarity	0.6635	NPC66210
Remote Similarity	0.6634	NPC477042
Remote Similarity	0.6634	NPC88110
Remote Similarity	0.6633	NPC233380
Remote Similarity	0.6633	NPC42372
Remote Similarity	0.6624	NPC477549
Remote Similarity	0.6623	NPC470730
Remote Similarity	0.6623	NPC477175
Remote Similarity	0.6623	NPC476817
Remote Similarity	0.662	NPC472293
Remote Similarity	0.662	NPC475506
Remote Similarity	0.662	NPC300183
Remote Similarity	0.662	NPC471944
Remote Similarity	0.662	NPC472116
Remote Similarity	0.6619	NPC154339
Remote Similarity	0.6616	NPC242116
Remote Similarity	0.6606	NPC477043
Remote Similarity	0.6605	NPC472297
Remote Similarity	0.6605	NPC474767
Remote Similarity	0.6605	NPC103361
Remote Similarity	0.6605	NPC237414
Remote Similarity	0.6605	NPC472296
Remote Similarity	0.6602	NPC470677
Remote Similarity	0.6599	NPC474492
Remote Similarity	0.6599	NPC293487
Remote Similarity	0.6598	NPC470233
Remote Similarity	0.6595	NPC475859
Remote Similarity	0.6595	NPC475969
Remote Similarity	0.659	NPC155143
Remote Similarity	0.6587	NPC472107
Remote Similarity	0.6587	NPC79062
Remote Similarity	0.6585	NPC248462
Remote Similarity	0.6585	NPC12649
Remote Similarity	0.6585	NPC11126
Remote Similarity	0.6583	NPC478184
Remote Similarity	0.6578	NPC27041
Remote Similarity	0.6574	NPC128265
Remote Similarity	0.6574	NPC312870
Remote Similarity	0.6574	NPC199851
Remote Similarity	0.6574	NPC254240
Remote Similarity	0.6574	NPC294909
Remote Similarity	0.6573	NPC135950
Remote Similarity	0.6571	NPC209917
Remote Similarity	0.6571	NPC213629
Remote Similarity	0.657	NPC470205
Remote Similarity	0.6567	NPC165743
Remote Similarity	0.6566	NPC100104
Remote Similarity	0.6566	NPC470680
Remote Similarity	0.6562	NPC478157
Remote Similarity	0.6561	NPC162860
Remote Similarity	0.6558	NPC470499
Remote Similarity	0.6558	NPC474916
Remote Similarity	0.6553	NPC15840
Remote Similarity	0.6553	NPC24864
Remote Similarity	0.6537	NPC14113
Remote Similarity	0.6537	NPC234987
Remote Similarity	0.6537	NPC145885
Remote Similarity	0.6537	NPC84827
Remote Similarity	0.6533	NPC470731
Remote Similarity	0.6531	NPC229055
Remote Similarity	0.6528	NPC100726
Remote Similarity	0.6528	NPC74413
Remote Similarity	0.6528	NPC477004
Remote Similarity	0.6526	NPC198673
Remote Similarity	0.6526	NPC304203
Remote Similarity	0.6524	NPC17059
Remote Similarity	0.6522	NPC474196
Remote Similarity	0.6517	NPC478183
Remote Similarity	0.6516	NPC476525
Remote Similarity	0.6514	NPC476874
Remote Similarity	0.6514	NPC57398
Remote Similarity	0.6513	NPC217021
Remote Similarity	0.6513	NPC470679
Remote Similarity	0.6512	NPC78767
Remote Similarity	0.6512	NPC473814
Remote Similarity	0.6507	NPC282103

Drug Structure

NPD3247 OpenBabel08211703112D 33 35 0 0 1 0 0 0 0 0999 V2000 -1.0544 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 4.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 3.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 1.9829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2540 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 0.3827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3916 2.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 2.3827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 3.7677 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.8438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 3.5831 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 5.8827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 0.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 2.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 0.3827 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 -6.1200 0.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 0.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -0.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 24 3 0 0 0 0 9 10 1 0 0 0 0 9 26 2 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 1 0 0 0 15 30 1 0 0 0 0 16 27 1 0 0 0 0 16 29 2 0 0 0 0 17 25 2 0 0 0 0 17 28 1 0 0 0 0 17 30 1 0 0 0 0 18 1 1 1 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018010
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71305058
ChEBI
CAS Number

Drug Properties

Molecular Weight	421.12
ALogP	1.4117
MLogP	2.34
XLogP	4.546
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	110.89
RO5 Violation	0