NPASS drugs

Drug Information

Drug ID:	NPD6147
Drug Name:
Molecular Formula:	C25H21F4N3O3
Canonical SMILES:	COc1cccc(c1)[C@H]([C@@H](N=C(C(F)(F)F)O)C)Oc1ccc2c(c1)cnn2c1ccc(cc1)F
Standard InCHI:	InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
Standard InCHIKey:	FCNQMDSJHADDFT-WNSKOXEYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6147

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	415
0.1-0.2	2530
0.2-0.3	10194
0.3-0.4	4804
0.4-0.5	9739
0.5-0.6	2327
0.6-0.7	792
0.7-0.8	89
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	0.7772	NPC471593
Intermediate Similarity	0.7723	NPC180504
Intermediate Similarity	0.7667	NPC475774
Intermediate Similarity	0.7659	NPC307963
Intermediate Similarity	0.7585	NPC251090
Intermediate Similarity	0.7585	NPC194967
Intermediate Similarity	0.7547	NPC118832
Intermediate Similarity	0.7547	NPC47059
Intermediate Similarity	0.7547	NPC274291
Intermediate Similarity	0.7547	NPC264166
Intermediate Similarity	0.7547	NPC165349
Intermediate Similarity	0.7547	NPC329708
Intermediate Similarity	0.7512	NPC472111
Intermediate Similarity	0.7512	NPC76748
Intermediate Similarity	0.7476	NPC92111
Intermediate Similarity	0.7463	NPC296527
Intermediate Similarity	0.7419	NPC208284
Intermediate Similarity	0.7415	NPC66083
Intermediate Similarity	0.7389	NPC176127
Intermediate Similarity	0.7358	NPC176538
Intermediate Similarity	0.7352	NPC266931
Intermediate Similarity	0.7336	NPC223427
Intermediate Similarity	0.7311	NPC287437
Intermediate Similarity	0.7281	NPC82548
Intermediate Similarity	0.7281	NPC476465
Intermediate Similarity	0.7277	NPC329793
Intermediate Similarity	0.7256	NPC162484
Intermediate Similarity	0.7232	NPC132642
Intermediate Similarity	0.7222	NPC475070
Intermediate Similarity	0.7222	NPC285558
Intermediate Similarity	0.7215	NPC5145
Intermediate Similarity	0.7196	NPC315957
Intermediate Similarity	0.7196	NPC234197
Intermediate Similarity	0.7192	NPC283152
Intermediate Similarity	0.719	NPC133140
Intermediate Similarity	0.719	NPC195268
Intermediate Similarity	0.719	NPC99666
Intermediate Similarity	0.7189	NPC323345
Intermediate Similarity	0.7189	NPC470164
Intermediate Similarity	0.7178	NPC312872
Intermediate Similarity	0.7176	NPC476138
Intermediate Similarity	0.7176	NPC245816
Intermediate Similarity	0.717	NPC472193
Intermediate Similarity	0.7156	NPC279401
Intermediate Similarity	0.7156	NPC79293
Intermediate Similarity	0.715	NPC128823
Intermediate Similarity	0.7149	NPC94157
Intermediate Similarity	0.7149	NPC26679
Intermediate Similarity	0.7143	NPC26850
Intermediate Similarity	0.7136	NPC267928
Intermediate Similarity	0.7136	NPC471304
Intermediate Similarity	0.7136	NPC290689
Intermediate Similarity	0.7121	NPC177404
Intermediate Similarity	0.7117	NPC476287
Intermediate Similarity	0.7117	NPC478074
Intermediate Similarity	0.711	NPC476106
Intermediate Similarity	0.7091	NPC469589
Intermediate Similarity	0.7085	NPC118511
Intermediate Similarity	0.7072	NPC472098
Intermediate Similarity	0.7072	NPC316981
Intermediate Similarity	0.7072	NPC48353
Intermediate Similarity	0.707	NPC4071
Intermediate Similarity	0.707	NPC476578
Intermediate Similarity	0.707	NPC476582
Intermediate Similarity	0.7069	NPC469554
Intermediate Similarity	0.7067	NPC314002
Intermediate Similarity	0.7067	NPC42591
Intermediate Similarity	0.7056	NPC77555
Intermediate Similarity	0.7051	NPC295228
Intermediate Similarity	0.7048	NPC242928
Intermediate Similarity	0.7042	NPC131017
Intermediate Similarity	0.7037	NPC121772
Intermediate Similarity	0.7037	NPC477019
Intermediate Similarity	0.7035	NPC193267
Intermediate Similarity	0.7035	NPC213530
Intermediate Similarity	0.7033	NPC204385
Intermediate Similarity	0.7033	NPC171171
Intermediate Similarity	0.7032	NPC475841
Intermediate Similarity	0.7032	NPC474145
Intermediate Similarity	0.703	NPC477888
Intermediate Similarity	0.7023	NPC72211
Intermediate Similarity	0.7019	NPC204717
Intermediate Similarity	0.7014	NPC201697
Intermediate Similarity	0.7014	NPC185782
Intermediate Similarity	0.7013	NPC252251
Intermediate Similarity	0.7005	NPC474798
Intermediate Similarity	0.7005	NPC206201
Intermediate Similarity	0.7	NPC193777
Intermediate Similarity	0.7	NPC313189
Remote Similarity	0.6995	NPC475190
Remote Similarity	0.699	NPC26872
Remote Similarity	0.6986	NPC476581
Remote Similarity	0.6986	NPC16452
Remote Similarity	0.6986	NPC36229
Remote Similarity	0.6982	NPC11464
Remote Similarity	0.6982	NPC199667
Remote Similarity	0.6982	NPC188420
Remote Similarity	0.6982	NPC167860
Remote Similarity	0.6982	NPC123976
Remote Similarity	0.6978	NPC8022
Remote Similarity	0.6978	NPC288349
Remote Similarity	0.6978	NPC470799
Remote Similarity	0.6978	NPC477110
Remote Similarity	0.6978	NPC170114
Remote Similarity	0.6976	NPC288943
Remote Similarity	0.6972	NPC199277
Remote Similarity	0.6972	NPC475112
Remote Similarity	0.6972	NPC475085
Remote Similarity	0.6972	NPC291535
Remote Similarity	0.6972	NPC135887
Remote Similarity	0.6971	NPC220765
Remote Similarity	0.6968	NPC477111
Remote Similarity	0.6968	NPC470931
Remote Similarity	0.6968	NPC475910
Remote Similarity	0.6964	NPC162530
Remote Similarity	0.6964	NPC149471
Remote Similarity	0.6964	NPC469592
Remote Similarity	0.6964	NPC471080
Remote Similarity	0.6964	NPC271215
Remote Similarity	0.6959	NPC329747
Remote Similarity	0.6959	NPC19872
Remote Similarity	0.6953	NPC477531
Remote Similarity	0.6943	NPC280272
Remote Similarity	0.6942	NPC184964
Remote Similarity	0.694	NPC314954
Remote Similarity	0.6938	NPC84478
Remote Similarity	0.6937	NPC473181
Remote Similarity	0.6933	NPC470549
Remote Similarity	0.693	NPC70259
Remote Similarity	0.693	NPC13880
Remote Similarity	0.6927	NPC232727
Remote Similarity	0.6923	NPC101543
Remote Similarity	0.692	NPC112206
Remote Similarity	0.692	NPC296482
Remote Similarity	0.692	NPC202768
Remote Similarity	0.692	NPC473180
Remote Similarity	0.692	NPC53069
Remote Similarity	0.692	NPC202605
Remote Similarity	0.692	NPC251160
Remote Similarity	0.6916	NPC204446
Remote Similarity	0.6916	NPC173080
Remote Similarity	0.6916	NPC96321
Remote Similarity	0.691	NPC209174
Remote Similarity	0.6909	NPC470930
Remote Similarity	0.69	NPC310118
Remote Similarity	0.69	NPC477532
Remote Similarity	0.6898	NPC70956
Remote Similarity	0.6898	NPC243834
Remote Similarity	0.6897	NPC473185
Remote Similarity	0.6895	NPC470678
Remote Similarity	0.6892	NPC287208
Remote Similarity	0.6886	NPC473179
Remote Similarity	0.6884	NPC43787
Remote Similarity	0.6884	NPC205934
Remote Similarity	0.6881	NPC249040
Remote Similarity	0.6881	NPC11017
Remote Similarity	0.688	NPC475253
Remote Similarity	0.6867	NPC476997
Remote Similarity	0.6861	NPC174672
Remote Similarity	0.6861	NPC174758
Remote Similarity	0.6858	NPC235076
Remote Similarity	0.6856	NPC477533
Remote Similarity	0.6856	NPC472099
Remote Similarity	0.6851	NPC475720
Remote Similarity	0.6851	NPC474192
Remote Similarity	0.6849	NPC31930
Remote Similarity	0.6849	NPC267423
Remote Similarity	0.6849	NPC11408
Remote Similarity	0.6847	NPC135549
Remote Similarity	0.6847	NPC193238
Remote Similarity	0.6842	NPC23614
Remote Similarity	0.6842	NPC469594
Remote Similarity	0.6842	NPC100079
Remote Similarity	0.6838	NPC476996
Remote Similarity	0.6838	NPC476998
Remote Similarity	0.6837	NPC329541
Remote Similarity	0.683	NPC219664
Remote Similarity	0.683	NPC470020
Remote Similarity	0.6827	NPC88363
Remote Similarity	0.6824	NPC110151
Remote Similarity	0.6822	NPC255800
Remote Similarity	0.6822	NPC96584
Remote Similarity	0.682	NPC156704
Remote Similarity	0.6818	NPC211813
Remote Similarity	0.6812	NPC56618
Remote Similarity	0.6809	NPC201508
Remote Similarity	0.6802	NPC477113
Remote Similarity	0.6802	NPC45190
Remote Similarity	0.6798	NPC304926
Remote Similarity	0.6798	NPC476041
Remote Similarity	0.6798	NPC473513
Remote Similarity	0.6797	NPC118121
Remote Similarity	0.6795	NPC476994
Remote Similarity	0.6792	NPC217554
Remote Similarity	0.6791	NPC141915
Remote Similarity	0.6791	NPC114335
Remote Similarity	0.6791	NPC280964
Remote Similarity	0.679	NPC161801
Remote Similarity	0.6786	NPC209769
Remote Similarity	0.6783	NPC174049

Drug Structure

NPD6147 OpenBabel08211709092D 36 39 0 0 1 0 0 0 0 0999 V2000 1.6092 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -3.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2072 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -3.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6092 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -6.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 -0.8316 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -7.0352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -6.1691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -6.6691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.6691 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 0.7431 -4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -5.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 22 2 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 30 2 0 0 0 0 15 1 1 1 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 19 32 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 32 1 0 0 0 0 23 35 1 6 0 0 0 24 25 1 0 0 0 0 24 31 2 3 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 30 32 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000780
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24825740
ChEBI
CAS Number

Drug Properties

Molecular Weight	487.15
ALogP	1.1419
MLogP	3.11
XLogP	6.472
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	68.35
RO5 Violation	1