NPASS drugs

Drug Information

Drug ID:	NPD6316
Drug Name:
Molecular Formula:	C25H31F3N4O2
Canonical SMILES:	CN(CCN=C(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(ccc1N[C@H]2c1ccccc1)C(F)(F)F)O)C
Standard InCHI:	InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
Standard InCHIKey:	MARIUIDCPUZLKZ-FUKQBSRTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6316

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	215
0.1-0.2	1197
0.2-0.3	8132
0.3-0.4	9877
0.4-0.5	7887
0.5-0.6	3139
0.6-0.7	442
0.7-0.8	1
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	0.7572	NPC85651
Remote Similarity	0.6961	NPC472114
Remote Similarity	0.6961	NPC472115
Remote Similarity	0.6879	NPC264589
Remote Similarity	0.6825	NPC256288
Remote Similarity	0.6789	NPC2933
Remote Similarity	0.6763	NPC472103
Remote Similarity	0.6754	NPC259626
Remote Similarity	0.6737	NPC472109
Remote Similarity	0.6737	NPC472110
Remote Similarity	0.6731	NPC471197
Remote Similarity	0.6719	NPC473615
Remote Similarity	0.6707	NPC476687
Remote Similarity	0.6707	NPC476689
Remote Similarity	0.6707	NPC476685
Remote Similarity	0.6699	NPC471198
Remote Similarity	0.6699	NPC248601
Remote Similarity	0.6684	NPC229484
Remote Similarity	0.6684	NPC475097
Remote Similarity	0.6667	NPC477157
Remote Similarity	0.6667	NPC477156
Remote Similarity	0.6667	NPC285192
Remote Similarity	0.6649	NPC472108
Remote Similarity	0.6649	NPC292675
Remote Similarity	0.6649	NPC139291
Remote Similarity	0.6646	NPC325013
Remote Similarity	0.6629	NPC475763
Remote Similarity	0.6629	NPC116519
Remote Similarity	0.6614	NPC211997
Remote Similarity	0.6612	NPC176983
Remote Similarity	0.6591	NPC472100
Remote Similarity	0.6562	NPC159963
Remote Similarity	0.6561	NPC134586
Remote Similarity	0.6548	NPC79213
Remote Similarity	0.6537	NPC478075
Remote Similarity	0.6537	NPC472538
Remote Similarity	0.6529	NPC184437
Remote Similarity	0.6513	NPC181928
Remote Similarity	0.6512	NPC98371
Remote Similarity	0.6512	NPC313884
Remote Similarity	0.6508	NPC329688
Remote Similarity	0.6508	NPC189812
Remote Similarity	0.6503	NPC475915
Remote Similarity	0.6497	NPC25401
Remote Similarity	0.6492	NPC218594
Remote Similarity	0.6492	NPC99043
Remote Similarity	0.6488	NPC225400
Remote Similarity	0.6485	NPC25897
Remote Similarity	0.6484	NPC315257
Remote Similarity	0.648	NPC318086
Remote Similarity	0.6477	NPC470317
Remote Similarity	0.6477	NPC477159
Remote Similarity	0.6477	NPC19679
Remote Similarity	0.6474	NPC24777
Remote Similarity	0.6474	NPC203202
Remote Similarity	0.6474	NPC473432
Remote Similarity	0.6474	NPC472122
Remote Similarity	0.6474	NPC264482
Remote Similarity	0.6474	NPC24594
Remote Similarity	0.6471	NPC317430
Remote Similarity	0.6467	NPC248117
Remote Similarity	0.6464	NPC471132
Remote Similarity	0.6461	NPC254798
Remote Similarity	0.6456	NPC470786
Remote Similarity	0.6456	NPC471155
Remote Similarity	0.6455	NPC472123
Remote Similarity	0.6455	NPC214626
Remote Similarity	0.6455	NPC251212
Remote Similarity	0.6455	NPC139085
Remote Similarity	0.6448	NPC61013
Remote Similarity	0.6447	NPC473298
Remote Similarity	0.644	NPC285941
Remote Similarity	0.6436	NPC469915
Remote Similarity	0.6429	NPC469592
Remote Similarity	0.6429	NPC14994
Remote Similarity	0.6429	NPC21425
Remote Similarity	0.6429	NPC471080
Remote Similarity	0.6425	NPC270241
Remote Similarity	0.6425	NPC475910
Remote Similarity	0.6422	NPC52801
Remote Similarity	0.6418	NPC90967
Remote Similarity	0.6418	NPC472542
Remote Similarity	0.6418	NPC472541
Remote Similarity	0.6415	NPC15384
Remote Similarity	0.6415	NPC244425
Remote Similarity	0.6413	NPC193410
Remote Similarity	0.641	NPC49184
Remote Similarity	0.641	NPC473189
Remote Similarity	0.6408	NPC472111
Remote Similarity	0.6406	NPC321211
Remote Similarity	0.6404	NPC249040
Remote Similarity	0.6402	NPC85482
Remote Similarity	0.64	NPC230313
Remote Similarity	0.6393	NPC29285
Remote Similarity	0.6393	NPC172937
Remote Similarity	0.6393	NPC94167
Remote Similarity	0.6391	NPC226662
Remote Similarity	0.6387	NPC320147
Remote Similarity	0.6379	NPC319645
Remote Similarity	0.6378	NPC276674
Remote Similarity	0.6378	NPC472102
Remote Similarity	0.6378	NPC474058
Remote Similarity	0.6378	NPC309531
Remote Similarity	0.6378	NPC33902
Remote Similarity	0.6373	NPC187827
Remote Similarity	0.6373	NPC472330
Remote Similarity	0.6373	NPC472105
Remote Similarity	0.6373	NPC472329
Remote Similarity	0.6368	NPC245916
Remote Similarity	0.6368	NPC473880
Remote Similarity	0.6368	NPC472539
Remote Similarity	0.6368	NPC470787
Remote Similarity	0.6368	NPC472540
Remote Similarity	0.6364	NPC474059
Remote Similarity	0.6364	NPC95783
Remote Similarity	0.6364	NPC22689
Remote Similarity	0.6364	NPC105055
Remote Similarity	0.6355	NPC32200
Remote Similarity	0.6354	NPC186669
Remote Similarity	0.6354	NPC326575
Remote Similarity	0.6349	NPC472118
Remote Similarity	0.6344	NPC99632
Remote Similarity	0.6344	NPC282339
Remote Similarity	0.6344	NPC472121
Remote Similarity	0.6344	NPC286871
Remote Similarity	0.6343	NPC243162
Remote Similarity	0.6333	NPC242000
Remote Similarity	0.633	NPC278887
Remote Similarity	0.6328	NPC308197
Remote Similarity	0.6327	NPC476095
Remote Similarity	0.6324	NPC329747
Remote Similarity	0.6321	NPC6974
Remote Similarity	0.6321	NPC133261
Remote Similarity	0.6318	NPC34717
Remote Similarity	0.6316	NPC477160
Remote Similarity	0.6313	NPC477998
Remote Similarity	0.631	NPC189116
Remote Similarity	0.631	NPC250476
Remote Similarity	0.631	NPC113056
Remote Similarity	0.631	NPC138293
Remote Similarity	0.631	NPC476118
Remote Similarity	0.6308	NPC469594
Remote Similarity	0.6302	NPC471743
Remote Similarity	0.6302	NPC203754
Remote Similarity	0.6302	NPC150048
Remote Similarity	0.6302	NPC56618
Remote Similarity	0.6302	NPC476441
Remote Similarity	0.6296	NPC223595
Remote Similarity	0.6296	NPC224970
Remote Similarity	0.6296	NPC167724
Remote Similarity	0.6292	NPC311330
Remote Similarity	0.629	NPC320064
Remote Similarity	0.629	NPC68650
Remote Similarity	0.629	NPC477158
Remote Similarity	0.6286	NPC126066
Remote Similarity	0.6283	NPC476425
Remote Similarity	0.6283	NPC34508
Remote Similarity	0.6283	NPC285622
Remote Similarity	0.6281	NPC469501
Remote Similarity	0.6281	NPC469470
Remote Similarity	0.6281	NPC313293
Remote Similarity	0.6277	NPC475420
Remote Similarity	0.6277	NPC70172
Remote Similarity	0.6277	NPC472106
Remote Similarity	0.6276	NPC97584
Remote Similarity	0.6276	NPC471742
Remote Similarity	0.627	NPC123241
Remote Similarity	0.627	NPC469428
Remote Similarity	0.6263	NPC285841
Remote Similarity	0.6257	NPC470824
Remote Similarity	0.6257	NPC293458
Remote Similarity	0.6257	NPC231382
Remote Similarity	0.6256	NPC190461
Remote Similarity	0.6244	NPC67904
Remote Similarity	0.6244	NPC329793
Remote Similarity	0.6244	NPC138830
Remote Similarity	0.6244	NPC52262
Remote Similarity	0.6244	NPC473007
Remote Similarity	0.6244	NPC322621
Remote Similarity	0.6238	NPC469589
Remote Similarity	0.6237	NPC471122
Remote Similarity	0.6237	NPC232340
Remote Similarity	0.6237	NPC36495
Remote Similarity	0.6232	NPC477179
Remote Similarity	0.6231	NPC320088
Remote Similarity	0.623	NPC158129
Remote Similarity	0.6229	NPC287358
Remote Similarity	0.6215	NPC251936
Remote Similarity	0.6214	NPC232600
Remote Similarity	0.6213	NPC252794
Remote Similarity	0.6211	NPC470971
Remote Similarity	0.6211	NPC469462
Remote Similarity	0.6211	NPC33507
Remote Similarity	0.6209	NPC475422
Remote Similarity	0.6207	NPC303214
Remote Similarity	0.6202	NPC477181
Remote Similarity	0.6202	NPC477180
Remote Similarity	0.6202	NPC477178
Remote Similarity	0.6202	NPC254850
Remote Similarity	0.62	NPC471196

Drug Structure

NPD6316 OpenBabel08211709092D 37 40 0 0 1 0 0 0 0 0999 V2000 -0.8660 0.5000 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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 0.0000 2.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 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 -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 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 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 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 17 25 1 0 0 0 0 18 15 1 1 0 0 0 18 34 1 0 0 0 0 19 10 1 1 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 31 1 0 0 0 0 22 16 1 6 0 0 0 22 31 1 0 0 0 0 23 20 1 1 0 0 0 23 34 1 0 0 0 0 24 29 2 3 0 0 0 24 30 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010606
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23634407
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.24
ALogP	-0.0122
MLogP	3.22
XLogP	5.989
HDA	6
HBD	3
Rotatable Bonds	14
TPSA	69.12
RO5 Violation	1