NPASS drugs

Drug Information

Drug ID:	NPD4896
Drug Name:
Molecular Formula:	C22H20FN7O2
Canonical SMILES:	Fc1ccc2c(c1)[C@@H](C)Oc1nc(c3c(CN(C2=O)C)nc2n3cc(cn2)C)cnc1N
Standard InCHI:	InChI=1S/C22H20FN7O2/c1-11-7-26-22-28-17-10-29(3)21(31)14-5-4-13(23)6-15(14)12(2)32-20-19(24)25-8-16(27-20)18(17)30(22)9-11/h4-9,12H,10H2,1-3H3,(H2,24,25)/t12-/m1/s1
Standard InCHIKey:	WNAMTDCFIFUIGH-GFCCVEGCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4896

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	452
0.1-0.2	3208
0.2-0.3	9696
0.3-0.4	12479
0.4-0.5	2614
0.5-0.6	1866
0.6-0.7	567
0.7-0.8	8
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	0.7179	NPC287208
Intermediate Similarity	0.7137	NPC198673
Intermediate Similarity	0.7137	NPC243850
Intermediate Similarity	0.7087	NPC168911
Intermediate Similarity	0.7052	NPC30540
Intermediate Similarity	0.7013	NPC239954
Intermediate Similarity	0.7008	NPC216612
Intermediate Similarity	0.7	NPC477979
Remote Similarity	0.6987	NPC118940
Remote Similarity	0.6975	NPC123839
Remote Similarity	0.6964	NPC257851
Remote Similarity	0.696	NPC141053
Remote Similarity	0.6948	NPC160666
Remote Similarity	0.6948	NPC21461
Remote Similarity	0.6908	NPC116622
Remote Similarity	0.6908	NPC115595
Remote Similarity	0.6895	NPC107160
Remote Similarity	0.6891	NPC266249
Remote Similarity	0.6853	NPC196718
Remote Similarity	0.6832	NPC472435
Remote Similarity	0.6824	NPC471614
Remote Similarity	0.682	NPC116555
Remote Similarity	0.6818	NPC150447
Remote Similarity	0.6818	NPC74619
Remote Similarity	0.6809	NPC75179
Remote Similarity	0.6806	NPC53534
Remote Similarity	0.6805	NPC242923
Remote Similarity	0.68	NPC314954
Remote Similarity	0.6795	NPC212213
Remote Similarity	0.6795	NPC474916
Remote Similarity	0.6786	NPC102593
Remote Similarity	0.6783	NPC472434
Remote Similarity	0.6779	NPC152620
Remote Similarity	0.6762	NPC177996
Remote Similarity	0.6762	NPC147983
Remote Similarity	0.676	NPC186351
Remote Similarity	0.676	NPC157931
Remote Similarity	0.6759	NPC329631
Remote Similarity	0.6755	NPC472436
Remote Similarity	0.675	NPC82548
Remote Similarity	0.6743	NPC26543
Remote Similarity	0.6735	NPC267811
Remote Similarity	0.6731	NPC161801
Remote Similarity	0.6722	NPC174672
Remote Similarity	0.6721	NPC50511
Remote Similarity	0.6708	NPC471603
Remote Similarity	0.6705	NPC72905
Remote Similarity	0.6695	NPC472259
Remote Similarity	0.6695	NPC327592
Remote Similarity	0.6695	NPC81535
Remote Similarity	0.6695	NPC123395
Remote Similarity	0.6694	NPC471192
Remote Similarity	0.6681	NPC267928
Remote Similarity	0.6681	NPC57398
Remote Similarity	0.668	NPC315804
Remote Similarity	0.668	NPC142385
Remote Similarity	0.668	NPC313804
Remote Similarity	0.668	NPC282247
Remote Similarity	0.6679	NPC472066
Remote Similarity	0.6679	NPC472067
Remote Similarity	0.6679	NPC472031
Remote Similarity	0.6667	NPC19872
Remote Similarity	0.6667	NPC471762
Remote Similarity	0.6667	NPC472068
Remote Similarity	0.6667	NPC238457
Remote Similarity	0.6667	NPC317373
Remote Similarity	0.6654	NPC469554
Remote Similarity	0.6654	NPC63109
Remote Similarity	0.6654	NPC258048
Remote Similarity	0.6653	NPC323969
Remote Similarity	0.6653	NPC103687
Remote Similarity	0.6653	NPC174758
Remote Similarity	0.6653	NPC132631
Remote Similarity	0.6641	NPC171393
Remote Similarity	0.6641	NPC295452
Remote Similarity	0.6639	NPC6865
Remote Similarity	0.6639	NPC153980
Remote Similarity	0.6638	NPC284678
Remote Similarity	0.6627	NPC475258
Remote Similarity	0.6622	NPC317054
Remote Similarity	0.6614	NPC260434
Remote Similarity	0.6613	NPC250178
Remote Similarity	0.6613	NPC308906
Remote Similarity	0.6612	NPC221100
Remote Similarity	0.6612	NPC234078
Remote Similarity	0.6612	NPC476287
Remote Similarity	0.6602	NPC182222
Remote Similarity	0.6602	NPC148889
Remote Similarity	0.6601	NPC66777
Remote Similarity	0.6598	NPC72956
Remote Similarity	0.6598	NPC472064
Remote Similarity	0.6596	NPC135950
Remote Similarity	0.6591	NPC56271
Remote Similarity	0.6589	NPC101350
Remote Similarity	0.6586	NPC179896
Remote Similarity	0.6576	NPC477549
Remote Similarity	0.6574	NPC322482
Remote Similarity	0.6571	NPC318299
Remote Similarity	0.6561	NPC187145
Remote Similarity	0.655	NPC235685
Remote Similarity	0.6545	NPC317752
Remote Similarity	0.6537	NPC158055
Remote Similarity	0.6535	NPC12649
Remote Similarity	0.6532	NPC312645
Remote Similarity	0.6528	NPC137353
Remote Similarity	0.6524	NPC472289
Remote Similarity	0.6523	NPC101543
Remote Similarity	0.6522	NPC909
Remote Similarity	0.6522	NPC475338
Remote Similarity	0.6516	NPC472070
Remote Similarity	0.6515	NPC317701
Remote Similarity	0.6515	NPC245816
Remote Similarity	0.6515	NPC476138
Remote Similarity	0.6508	NPC130570
Remote Similarity	0.6508	NPC122436
Remote Similarity	0.6504	NPC26679
Remote Similarity	0.6504	NPC471194
Remote Similarity	0.6504	NPC471193
Remote Similarity	0.65	NPC54537
Remote Similarity	0.65	NPC196449
Remote Similarity	0.65	NPC314222
Remote Similarity	0.6496	NPC476491
Remote Similarity	0.6492	NPC36405
Remote Similarity	0.6492	NPC274982
Remote Similarity	0.6489	NPC316224
Remote Similarity	0.6485	NPC103361
Remote Similarity	0.648	NPC168209
Remote Similarity	0.6473	NPC253675
Remote Similarity	0.6473	NPC39370
Remote Similarity	0.6473	NPC472069
Remote Similarity	0.6473	NPC328596
Remote Similarity	0.6473	NPC472062
Remote Similarity	0.6473	NPC472063
Remote Similarity	0.6473	NPC328318
Remote Similarity	0.6471	NPC106824
Remote Similarity	0.646	NPC478009
Remote Similarity	0.646	NPC478010
Remote Similarity	0.6459	NPC473186
Remote Similarity	0.6459	NPC49547
Remote Similarity	0.6457	NPC470018
Remote Similarity	0.6454	NPC272174
Remote Similarity	0.6445	NPC470730
Remote Similarity	0.6445	NPC477175
Remote Similarity	0.6445	NPC69843
Remote Similarity	0.6443	NPC229893
Remote Similarity	0.6438	NPC141612
Remote Similarity	0.6438	NPC135601
Remote Similarity	0.6438	NPC17273
Remote Similarity	0.6434	NPC180504
Remote Similarity	0.6431	NPC74575
Remote Similarity	0.6429	NPC474896
Remote Similarity	0.6423	NPC470020
Remote Similarity	0.6423	NPC315467
Remote Similarity	0.642	NPC475859
Remote Similarity	0.642	NPC132539
Remote Similarity	0.642	NPC475969
Remote Similarity	0.6418	NPC314882
Remote Similarity	0.6417	NPC284338
Remote Similarity	0.6412	NPC99891
Remote Similarity	0.6411	NPC54744
Remote Similarity	0.6411	NPC89508
Remote Similarity	0.6403	NPC243633
Remote Similarity	0.6403	NPC31097
Remote Similarity	0.6403	NPC175150
Remote Similarity	0.64	NPC471197
Remote Similarity	0.64	NPC27041
Remote Similarity	0.64	NPC56233
Remote Similarity	0.6398	NPC138370
Remote Similarity	0.6397	NPC54981
Remote Similarity	0.6395	NPC267078
Remote Similarity	0.6395	NPC165743
Remote Similarity	0.6395	NPC282103
Remote Similarity	0.6395	NPC89987
Remote Similarity	0.6395	NPC935
Remote Similarity	0.6393	NPC472065
Remote Similarity	0.6389	NPC472099
Remote Similarity	0.6386	NPC478157
Remote Similarity	0.6384	NPC478182
Remote Similarity	0.6384	NPC478006
Remote Similarity	0.6382	NPC185782
Remote Similarity	0.6378	NPC64216
Remote Similarity	0.6375	NPC471198
Remote Similarity	0.6371	NPC474357
Remote Similarity	0.6364	NPC73994
Remote Similarity	0.636	NPC285343
Remote Similarity	0.636	NPC472061
Remote Similarity	0.6357	NPC477112
Remote Similarity	0.6357	NPC470323
Remote Similarity	0.6356	NPC167860
Remote Similarity	0.6356	NPC123976
Remote Similarity	0.6353	NPC474196
Remote Similarity	0.6352	NPC46895
Remote Similarity	0.6352	NPC284559
Remote Similarity	0.6344	NPC77101
Remote Similarity	0.6342	NPC156003
Remote Similarity	0.6339	NPC478185
Remote Similarity	0.6337	NPC143977
Remote Similarity	0.6337	NPC211813
Remote Similarity	0.6335	NPC238945
Remote Similarity	0.6335	NPC472285

Drug Structure

NPD4896 OpenBabel08211706322D 34 38 0 0 1 0 0 0 0 0999 V2000 2.5316 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4422 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5762 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5762 1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 2.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4422 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 1.2079 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 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3083 1.7079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 1.9579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 1.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 2.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3442 -1.1581 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 -4.9173 -1.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3442 2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1952 2.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 26 2 0 0 0 0 8 16 1 0 0 0 0 8 25 2 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 12 2 1 1 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 27 2 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 20 32 1 0 0 0 0 21 29 1 0 0 0 0 21 31 2 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 22 30 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001112
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	75124300
ChEBI
CAS Number

Drug Properties

Molecular Weight	433.17
ALogP	-0.2891
MLogP	2.78
XLogP	1.936
HDA	8
HBD	1
Rotatable Bonds	5
TPSA	111.53
RO5 Violation	0