NPASS drugs

Drug Information

Drug ID:	NPD6177
Drug Name:
Molecular Formula:	C25H24F2N6O5
Canonical SMILES:	OC(=O)CN(c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(c1F)OC1=CC(=C(N)N)C=CC1=O)C
Standard InCHI:	InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11H,8-9,12,28-29H2,1-2H3,(H,35,36)
Standard InCHIKey:	QHVBWSIFLCIXBD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6177

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	299
0.1-0.2	2483
0.2-0.3	9460
0.3-0.4	3485
0.4-0.5	11742
0.5-0.6	2961
0.6-0.7	460
0.7-0.8	0
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
Remote Similarity	0.6769	NPC472099
Remote Similarity	0.6769	NPC128115
Remote Similarity	0.6738	NPC187145
Remote Similarity	0.6734	NPC315257
Remote Similarity	0.6726	NPC151781
Remote Similarity	0.6726	NPC74562
Remote Similarity	0.6726	NPC316181
Remote Similarity	0.6712	NPC472111
Remote Similarity	0.6708	NPC148889
Remote Similarity	0.6682	NPC470586
Remote Similarity	0.6667	NPC157931
Remote Similarity	0.6667	NPC257851
Remote Similarity	0.6667	NPC152768
Remote Similarity	0.6667	NPC148183
Remote Similarity	0.6639	NPC161801
Remote Similarity	0.6608	NPC472098
Remote Similarity	0.659	NPC475190
Remote Similarity	0.6581	NPC21638
Remote Similarity	0.6579	NPC476287
Remote Similarity	0.6577	NPC295898
Remote Similarity	0.6568	NPC471762
Remote Similarity	0.6562	NPC473639
Remote Similarity	0.6559	NPC56271
Remote Similarity	0.6548	NPC215837
Remote Similarity	0.6537	NPC469594
Remote Similarity	0.6535	NPC26679
Remote Similarity	0.6522	NPC476161
Remote Similarity	0.652	NPC177404
Remote Similarity	0.6518	NPC26543
Remote Similarity	0.6514	NPC279401
Remote Similarity	0.6514	NPC79293
Remote Similarity	0.6513	NPC160666
Remote Similarity	0.6512	NPC66083
Remote Similarity	0.6507	NPC471080
Remote Similarity	0.6507	NPC469592
Remote Similarity	0.6498	NPC66777
Remote Similarity	0.6485	NPC474192
Remote Similarity	0.6485	NPC475720
Remote Similarity	0.6481	NPC54066
Remote Similarity	0.6476	NPC185782
Remote Similarity	0.6476	NPC469589
Remote Similarity	0.6466	NPC96321
Remote Similarity	0.646	NPC321428
Remote Similarity	0.646	NPC193238
Remote Similarity	0.645	NPC470799
Remote Similarity	0.645	NPC8022
Remote Similarity	0.6449	NPC320394
Remote Similarity	0.6447	NPC471304
Remote Similarity	0.6447	NPC219664
Remote Similarity	0.6446	NPC184680
Remote Similarity	0.6446	NPC472061
Remote Similarity	0.6445	NPC283152
Remote Similarity	0.6444	NPC118832
Remote Similarity	0.6444	NPC47059
Remote Similarity	0.6444	NPC165349
Remote Similarity	0.6444	NPC274291
Remote Similarity	0.6444	NPC329708
Remote Similarity	0.6444	NPC264166
Remote Similarity	0.6435	NPC478074
Remote Similarity	0.6432	NPC287208
Remote Similarity	0.6432	NPC82548
Remote Similarity	0.6429	NPC194740
Remote Similarity	0.642	NPC470784
Remote Similarity	0.642	NPC470785
Remote Similarity	0.6416	NPC474145
Remote Similarity	0.6416	NPC475841
Remote Similarity	0.6413	NPC329793
Remote Similarity	0.64	NPC476098
Remote Similarity	0.6398	NPC288943
Remote Similarity	0.6398	NPC65277
Remote Similarity	0.6393	NPC41501
Remote Similarity	0.6391	NPC264176
Remote Similarity	0.6391	NPC203168
Remote Similarity	0.639	NPC329631
Remote Similarity	0.6389	NPC61350
Remote Similarity	0.6386	NPC26872
Remote Similarity	0.6386	NPC51854
Remote Similarity	0.6386	NPC165964
Remote Similarity	0.6375	NPC476999
Remote Similarity	0.6373	NPC26850
Remote Similarity	0.6364	NPC230403
Remote Similarity	0.636	NPC475910
Remote Similarity	0.6355	NPC118776
Remote Similarity	0.6352	NPC305984
Remote Similarity	0.6349	NPC303374
Remote Similarity	0.6345	NPC9729
Remote Similarity	0.6343	NPC42591
Remote Similarity	0.6339	NPC315957
Remote Similarity	0.6339	NPC329747
Remote Similarity	0.6332	NPC472070
Remote Similarity	0.6332	NPC174758
Remote Similarity	0.6332	NPC174672
Remote Similarity	0.633	NPC230805
Remote Similarity	0.633	NPC110741
Remote Similarity	0.6329	NPC322482
Remote Similarity	0.6329	NPC314633
Remote Similarity	0.6329	NPC118511
Remote Similarity	0.6327	NPC475816
Remote Similarity	0.6327	NPC223427
Remote Similarity	0.6325	NPC473041
Remote Similarity	0.6325	NPC303658
Remote Similarity	0.6322	NPC473105
Remote Similarity	0.6322	NPC141053
Remote Similarity	0.6318	NPC478078
Remote Similarity	0.6313	NPC204385
Remote Similarity	0.6311	NPC31930
Remote Similarity	0.6311	NPC476995
Remote Similarity	0.631	NPC329982
Remote Similarity	0.6306	NPC473053
Remote Similarity	0.6305	NPC472068
Remote Similarity	0.6304	NPC152620
Remote Similarity	0.6303	NPC473449
Remote Similarity	0.6301	NPC99891
Remote Similarity	0.6298	NPC308906
Remote Similarity	0.6298	NPC250178
Remote Similarity	0.6295	NPC18487
Remote Similarity	0.6295	NPC280714
Remote Similarity	0.6293	NPC236668
Remote Similarity	0.6293	NPC162530
Remote Similarity	0.6292	NPC311906
Remote Similarity	0.629	NPC307963
Remote Similarity	0.629	NPC472434
Remote Similarity	0.6286	NPC474183
Remote Similarity	0.6285	NPC472435
Remote Similarity	0.6283	NPC66815
Remote Similarity	0.6279	NPC161887
Remote Similarity	0.6278	NPC314948
Remote Similarity	0.6277	NPC242923
Remote Similarity	0.6275	NPC124300
Remote Similarity	0.6274	NPC312872
Remote Similarity	0.6273	NPC469390
Remote Similarity	0.6266	NPC50562
Remote Similarity	0.6266	NPC146976
Remote Similarity	0.6261	NPC198401
Remote Similarity	0.6261	NPC209769
Remote Similarity	0.626	NPC477590
Remote Similarity	0.626	NPC477588
Remote Similarity	0.626	NPC477585
Remote Similarity	0.626	NPC477586
Remote Similarity	0.6256	NPC469440
Remote Similarity	0.6256	NPC183805
Remote Similarity	0.6255	NPC472031
Remote Similarity	0.6255	NPC173080
Remote Similarity	0.6255	NPC472066
Remote Similarity	0.6255	NPC472067
Remote Similarity	0.625	NPC75179
Remote Similarity	0.625	NPC291609
Remote Similarity	0.625	NPC316224
Remote Similarity	0.625	NPC176127
Remote Similarity	0.6245	NPC60621
Remote Similarity	0.6244	NPC133140
Remote Similarity	0.6244	NPC195268
Remote Similarity	0.624	NPC260434
Remote Similarity	0.6239	NPC67658
Remote Similarity	0.623	NPC67401
Remote Similarity	0.6229	NPC17565
Remote Similarity	0.6229	NPC288987
Remote Similarity	0.6228	NPC16452
Remote Similarity	0.6228	NPC476581
Remote Similarity	0.6228	NPC470930
Remote Similarity	0.6228	NPC36229
Remote Similarity	0.6227	NPC144381
Remote Similarity	0.6224	NPC476997
Remote Similarity	0.6223	NPC250448
Remote Similarity	0.6222	NPC192674
Remote Similarity	0.6222	NPC287437
Remote Similarity	0.6221	NPC62069
Remote Similarity	0.6218	NPC216612
Remote Similarity	0.6218	NPC478141
Remote Similarity	0.6217	NPC196449
Remote Similarity	0.6217	NPC314222
Remote Similarity	0.6216	NPC45850
Remote Similarity	0.6216	NPC289786
Remote Similarity	0.6214	NPC469554
Remote Similarity	0.6214	NPC101543
Remote Similarity	0.6213	NPC473513
Remote Similarity	0.6211	NPC472436
Remote Similarity	0.6211	NPC284685
Remote Similarity	0.6211	NPC150447
Remote Similarity	0.6207	NPC146418
Remote Similarity	0.6205	NPC267928
Remote Similarity	0.6205	NPC478049
Remote Similarity	0.6204	NPC470474
Remote Similarity	0.6204	NPC272549
Remote Similarity	0.6204	NPC477891
Remote Similarity	0.6203	NPC323969
Remote Similarity	0.62	NPC310618
Remote Similarity	0.6199	NPC92111
Remote Similarity	0.6198	NPC476998
Remote Similarity	0.6198	NPC476996
Remote Similarity	0.6197	NPC316297
Remote Similarity	0.6197	NPC314817
Remote Similarity	0.6197	NPC66191
Remote Similarity	0.6196	NPC478083
Remote Similarity	0.6196	NPC53534
Remote Similarity	0.6195	NPC19872
Remote Similarity	0.6195	NPC176538
Remote Similarity	0.6195	NPC249040
Remote Similarity	0.6192	NPC205372
Remote Similarity	0.619	NPC127362

Drug Structure

NPD6177 OpenBabel08211709092D 43 46 0 0 0 0 0 0 0 0999 V2000 3.6915 0.1637 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 -3.5000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.2976 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 -2.5981 1.5000 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 -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 4.3301 1.5000 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 0.8660 1.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.9067 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 4.4347 -0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 5.1962 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 33 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 22 2 0 0 0 0 14 23 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 34 2 0 0 0 0 17 38 1 0 0 0 0 18 35 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 33 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 32 1 0 0 0 0 24 31 2 0 0 0 0 24 37 1 0 0 0 0 25 31 1 0 0 0 0 25 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 36 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014588
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5353802
ChEBI
CAS Number

Drug Properties

Molecular Weight	526.18
ALogP	-1.3502
MLogP	2.78
XLogP	0.285
HDA	9
HBD	3
Rotatable Bonds	15
TPSA	156.6
RO5 Violation	0