NPASS drugs

Drug Information

Drug ID:	NPD7178
Drug Name:
Molecular Formula:	C29H28F4N4O4
Canonical SMILES:	COc1cccc(c1)N1CCN(CC1)C1=Nc2c(F)cccc2[C@@H](N1c1cc(ccc1OC)C(F)(F)F)CC(=O)O
Standard InCHI:	InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1
Standard InCHIKey:	FWYSMLBETOMXAG-QHCPKHFHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7178

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	276
0.1-0.2	1714
0.2-0.3	9328
0.3-0.4	3869
0.4-0.5	12304
0.5-0.6	2865
0.6-0.7	528
0.7-0.8	6
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	0.7163	NPC473422
Intermediate Similarity	0.7143	NPC330683
Intermediate Similarity	0.7143	NPC329567
Intermediate Similarity	0.7115	NPC473569
Intermediate Similarity	0.7091	NPC127996
Intermediate Similarity	0.7	NPC22476
Remote Similarity	0.6985	NPC299582
Remote Similarity	0.6978	NPC222046
Remote Similarity	0.6968	NPC471532
Remote Similarity	0.6938	NPC21425
Remote Similarity	0.6927	NPC87714
Remote Similarity	0.6919	NPC28510
Remote Similarity	0.6903	NPC288110
Remote Similarity	0.69	NPC115588
Remote Similarity	0.6887	NPC204970
Remote Similarity	0.6881	NPC473460
Remote Similarity	0.6872	NPC474059
Remote Similarity	0.684	NPC203628
Remote Similarity	0.6818	NPC195787
Remote Similarity	0.6818	NPC246140
Remote Similarity	0.6806	NPC100863
Remote Similarity	0.6806	NPC17677
Remote Similarity	0.6793	NPC151171
Remote Similarity	0.6789	NPC470586
Remote Similarity	0.677	NPC471531
Remote Similarity	0.677	NPC234772
Remote Similarity	0.6767	NPC471513
Remote Similarity	0.6743	NPC67904
Remote Similarity	0.6726	NPC471561
Remote Similarity	0.6713	NPC303214
Remote Similarity	0.6713	NPC470787
Remote Similarity	0.6713	NPC472540
Remote Similarity	0.6713	NPC472539
Remote Similarity	0.6712	NPC232600
Remote Similarity	0.6711	NPC119722
Remote Similarity	0.6708	NPC469722
Remote Similarity	0.67	NPC472114
Remote Similarity	0.67	NPC472115
Remote Similarity	0.6697	NPC475147
Remote Similarity	0.6696	NPC46259
Remote Similarity	0.6695	NPC473458
Remote Similarity	0.6695	NPC469450
Remote Similarity	0.6683	NPC315257
Remote Similarity	0.6682	NPC472542
Remote Similarity	0.6682	NPC472541
Remote Similarity	0.6682	NPC285192
Remote Similarity	0.6681	NPC30749
Remote Similarity	0.6681	NPC219397
Remote Similarity	0.6681	NPC473006
Remote Similarity	0.6667	NPC477186
Remote Similarity	0.6667	NPC471762
Remote Similarity	0.6652	NPC189661
Remote Similarity	0.6651	NPC23080
Remote Similarity	0.6651	NPC193906
Remote Similarity	0.665	NPC73280
Remote Similarity	0.6639	NPC469452
Remote Similarity	0.6639	NPC469451
Remote Similarity	0.6638	NPC303658
Remote Similarity	0.6637	NPC470482
Remote Similarity	0.6637	NPC212123
Remote Similarity	0.6637	NPC264176
Remote Similarity	0.6637	NPC470481
Remote Similarity	0.6636	NPC471489
Remote Similarity	0.6636	NPC174629
Remote Similarity	0.6622	NPC269449
Remote Similarity	0.6609	NPC231924
Remote Similarity	0.6609	NPC21638
Remote Similarity	0.6605	NPC1820
Remote Similarity	0.6602	NPC85482
Remote Similarity	0.6598	NPC472068
Remote Similarity	0.6596	NPC66777
Remote Similarity	0.6594	NPC244425
Remote Similarity	0.6594	NPC15384
Remote Similarity	0.6591	NPC25897
Remote Similarity	0.6591	NPC127178
Remote Similarity	0.659	NPC198401
Remote Similarity	0.6587	NPC473432
Remote Similarity	0.6584	NPC329932
Remote Similarity	0.6583	NPC301501
Remote Similarity	0.6578	NPC475133
Remote Similarity	0.6575	NPC132874
Remote Similarity	0.6575	NPC138615
Remote Similarity	0.6575	NPC218733
Remote Similarity	0.6575	NPC265642
Remote Similarity	0.6574	NPC79213
Remote Similarity	0.6574	NPC473004
Remote Similarity	0.6574	NPC206109
Remote Similarity	0.6574	NPC114039
Remote Similarity	0.657	NPC477395
Remote Similarity	0.6568	NPC477397
Remote Similarity	0.6568	NPC223242
Remote Similarity	0.6565	NPC77777
Remote Similarity	0.6565	NPC473041
Remote Similarity	0.6564	NPC305542
Remote Similarity	0.6555	NPC127082
Remote Similarity	0.6552	NPC289776
Remote Similarity	0.6552	NPC133470
Remote Similarity	0.6552	NPC191863
Remote Similarity	0.655	NPC152768
Remote Similarity	0.655	NPC148183
Remote Similarity	0.6549	NPC476651
Remote Similarity	0.6545	NPC472066
Remote Similarity	0.6545	NPC472031
Remote Similarity	0.6545	NPC472067
Remote Similarity	0.6544	NPC203972
Remote Similarity	0.6542	NPC131977
Remote Similarity	0.6535	NPC301163
Remote Similarity	0.6532	NPC311357
Remote Similarity	0.6532	NPC15987
Remote Similarity	0.6531	NPC9373
Remote Similarity	0.653	NPC161804
Remote Similarity	0.6528	NPC92803
Remote Similarity	0.6524	NPC148124
Remote Similarity	0.6522	NPC471197
Remote Similarity	0.6522	NPC126556
Remote Similarity	0.652	NPC82541
Remote Similarity	0.6516	NPC477393
Remote Similarity	0.6513	NPC139373
Remote Similarity	0.6509	NPC128115
Remote Similarity	0.65	NPC234933
Remote Similarity	0.6494	NPC471198
Remote Similarity	0.6494	NPC134702
Remote Similarity	0.6493	NPC39822
Remote Similarity	0.6488	NPC41501
Remote Similarity	0.6483	NPC248903
Remote Similarity	0.6481	NPC99724
Remote Similarity	0.6473	NPC268077
Remote Similarity	0.6468	NPC122886
Remote Similarity	0.6468	NPC78284
Remote Similarity	0.6468	NPC19175
Remote Similarity	0.6465	NPC473815
Remote Similarity	0.6463	NPC477396
Remote Similarity	0.6457	NPC1464
Remote Similarity	0.6456	NPC194740
Remote Similarity	0.645	NPC195636
Remote Similarity	0.6446	NPC30540
Remote Similarity	0.6445	NPC474815
Remote Similarity	0.6442	NPC318183
Remote Similarity	0.6441	NPC26928
Remote Similarity	0.6438	NPC10653
Remote Similarity	0.6438	NPC318525
Remote Similarity	0.6438	NPC230313
Remote Similarity	0.6435	NPC148391
Remote Similarity	0.6435	NPC18890
Remote Similarity	0.6434	NPC124300
Remote Similarity	0.6432	NPC477160
Remote Similarity	0.6432	NPC144691
Remote Similarity	0.6429	NPC295548
Remote Similarity	0.6423	NPC310618
Remote Similarity	0.6422	NPC248601
Remote Similarity	0.6422	NPC182853
Remote Similarity	0.6422	NPC93653
Remote Similarity	0.6419	NPC33902
Remote Similarity	0.6419	NPC159815
Remote Similarity	0.6419	NPC262725
Remote Similarity	0.6419	NPC276674
Remote Similarity	0.6417	NPC473105
Remote Similarity	0.641	NPC118189
Remote Similarity	0.641	NPC60621
Remote Similarity	0.6408	NPC291609
Remote Similarity	0.6406	NPC5630
Remote Similarity	0.6405	NPC184680
Remote Similarity	0.6398	NPC285941
Remote Similarity	0.6398	NPC9475
Remote Similarity	0.6396	NPC5374
Remote Similarity	0.6395	NPC17565
Remote Similarity	0.6393	NPC471825
Remote Similarity	0.6391	NPC268223
Remote Similarity	0.6391	NPC114468
Remote Similarity	0.6391	NPC250448
Remote Similarity	0.639	NPC476220
Remote Similarity	0.639	NPC160113
Remote Similarity	0.6389	NPC469830
Remote Similarity	0.6388	NPC205926
Remote Similarity	0.6384	NPC473005
Remote Similarity	0.638	NPC314948
Remote Similarity	0.6379	NPC470785
Remote Similarity	0.6379	NPC305984
Remote Similarity	0.6377	NPC314861
Remote Similarity	0.6372	NPC225400
Remote Similarity	0.6372	NPC473007
Remote Similarity	0.6372	NPC477161
Remote Similarity	0.6371	NPC476436
Remote Similarity	0.6371	NPC285254
Remote Similarity	0.6368	NPC138830
Remote Similarity	0.6368	NPC476069
Remote Similarity	0.6364	NPC154922
Remote Similarity	0.6364	NPC2905
Remote Similarity	0.6359	NPC204867
Remote Similarity	0.6359	NPC320088
Remote Similarity	0.6356	NPC469734
Remote Similarity	0.6356	NPC207971
Remote Similarity	0.6356	NPC65277
Remote Similarity	0.6352	NPC195120
Remote Similarity	0.6352	NPC87560
Remote Similarity	0.6348	NPC10732
Remote Similarity	0.6348	NPC472098
Remote Similarity	0.6345	NPC13249
Remote Similarity	0.6345	NPC257851
Remote Similarity	0.6344	NPC198160

Drug Structure

NPD7178 OpenBabel08211711362D 42 46 0 0 1 0 0 0 0 0999 V2000 6.9282 -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 4.3301 -4.5000 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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 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 -3.4641 -1.0000 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 1.7321 2.0000 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 2.5981 -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 1.7321 -1.0000 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 4.3301 -2.5000 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 2.5981 0.5000 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 5.1962 -3.0000 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 -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 1 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 0.8660 1.5000 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 -1.7321 -1.0000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 F 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 -2.5000 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 7 21 1 0 0 0 0 8 22 2 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 35 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 17 1 6 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 41 1 0 0 0 0 26 38 2 0 0 0 0 26 39 1 0 0 0 0 27 34 1 0 0 0 0 28 34 2 0 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 39 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003821
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45138674
ChEBI
CAS Number

Drug Properties

Molecular Weight	572.20
ALogP	0.8089
MLogP	3.33
XLogP	7.497
HDA	6
HBD	1
Rotatable Bonds	15
TPSA	77.84
RO5 Violation	1