NPASS drugs

Drug Information

Drug ID:	NPD3604
Drug Name:
Molecular Formula:	C19H26F3N3O3
Canonical SMILES:	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCN=C([C@H]1COC(C)(C)C)O
Standard InCHI:	InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
Standard InCHIKey:	LCDDAGSJHKEABN-MLGOLLRUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3604

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	81
0.1-0.2	654
0.2-0.3	3948
0.3-0.4	15281
0.4-0.5	9363
0.5-0.6	1185
0.6-0.7	306
0.7-0.8	72
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	0.7857	NPC33742
Intermediate Similarity	0.7734	NPC315276
Intermediate Similarity	0.7734	NPC14672
Intermediate Similarity	0.7734	NPC285926
Intermediate Similarity	0.7727	NPC474082
Intermediate Similarity	0.7727	NPC175726
Intermediate Similarity	0.771	NPC71684
Intermediate Similarity	0.75	NPC35850
Intermediate Similarity	0.75	NPC276949
Intermediate Similarity	0.7481	NPC220698
Intermediate Similarity	0.7405	NPC470545
Intermediate Similarity	0.7394	NPC178662
Intermediate Similarity	0.7394	NPC98424
Intermediate Similarity	0.7394	NPC470884
Intermediate Similarity	0.7394	NPC476133
Intermediate Similarity	0.7394	NPC92784
Intermediate Similarity	0.7368	NPC200964
Intermediate Similarity	0.7361	NPC161069
Intermediate Similarity	0.7353	NPC101719
Intermediate Similarity	0.7348	NPC470546
Intermediate Similarity	0.7343	NPC46098
Intermediate Similarity	0.7343	NPC268841
Intermediate Similarity	0.7343	NPC307357
Intermediate Similarity	0.7333	NPC6975
Intermediate Similarity	0.7328	NPC470544
Intermediate Similarity	0.7324	NPC68865
Intermediate Similarity	0.7319	NPC111428
Intermediate Similarity	0.7292	NPC269398
Intermediate Similarity	0.7292	NPC263493
Intermediate Similarity	0.7279	NPC222466
Intermediate Similarity	0.726	NPC209509
Intermediate Similarity	0.7241	NPC139326
Intermediate Similarity	0.7222	NPC163392
Intermediate Similarity	0.7222	NPC239762
Intermediate Similarity	0.7203	NPC471264
Intermediate Similarity	0.7203	NPC471265
Intermediate Similarity	0.7192	NPC52748
Intermediate Similarity	0.7192	NPC476978
Intermediate Similarity	0.7185	NPC202521
Intermediate Similarity	0.7183	NPC248283
Intermediate Similarity	0.7162	NPC138775
Intermediate Similarity	0.7153	NPC132636
Intermediate Similarity	0.7152	NPC473341
Intermediate Similarity	0.7143	NPC5620
Intermediate Similarity	0.7143	NPC201244
Intermediate Similarity	0.7143	NPC477217
Intermediate Similarity	0.7132	NPC252878
Intermediate Similarity	0.7122	NPC319766
Intermediate Similarity	0.7121	NPC197470
Intermediate Similarity	0.7114	NPC471821
Intermediate Similarity	0.7114	NPC105717
Intermediate Similarity	0.7114	NPC471820
Intermediate Similarity	0.7111	NPC476990
Intermediate Similarity	0.7095	NPC262077
Intermediate Similarity	0.7087	NPC473498
Intermediate Similarity	0.7087	NPC45033
Intermediate Similarity	0.7083	NPC127741
Intermediate Similarity	0.708	NPC46427
Intermediate Similarity	0.7071	NPC473322
Intermediate Similarity	0.7068	NPC239357
Intermediate Similarity	0.7067	NPC2501
Intermediate Similarity	0.7067	NPC283783
Intermediate Similarity	0.7047	NPC135121
Intermediate Similarity	0.7042	NPC325479
Intermediate Similarity	0.7039	NPC122590
Intermediate Similarity	0.7021	NPC200589
Intermediate Similarity	0.702	NPC7817
Intermediate Similarity	0.702	NPC475168
Intermediate Similarity	0.7015	NPC169328
Intermediate Similarity	0.7008	NPC473418
Intermediate Similarity	0.7007	NPC197682
Intermediate Similarity	0.7	NPC319579
Remote Similarity	0.6993	NPC470902
Remote Similarity	0.6985	NPC27833
Remote Similarity	0.6972	NPC255447
Remote Similarity	0.6972	NPC130309
Remote Similarity	0.6963	NPC310467
Remote Similarity	0.6954	NPC129666
Remote Similarity	0.695	NPC469666
Remote Similarity	0.6944	NPC141050
Remote Similarity	0.6939	NPC168113
Remote Similarity	0.6933	NPC225648
Remote Similarity	0.6933	NPC145113
Remote Similarity	0.6933	NPC329761
Remote Similarity	0.6929	NPC275467
Remote Similarity	0.6928	NPC286551
Remote Similarity	0.6923	NPC62104
Remote Similarity	0.6923	NPC246079
Remote Similarity	0.6923	NPC8761
Remote Similarity	0.6923	NPC44805
Remote Similarity	0.6923	NPC1390
Remote Similarity	0.6913	NPC471680
Remote Similarity	0.6913	NPC315266
Remote Similarity	0.6906	NPC22746
Remote Similarity	0.6894	NPC474584
Remote Similarity	0.6892	NPC176226
Remote Similarity	0.6887	NPC240848
Remote Similarity	0.6879	NPC471527
Remote Similarity	0.6861	NPC302169
Remote Similarity	0.6859	NPC297145
Remote Similarity	0.6859	NPC197743
Remote Similarity	0.6857	NPC474479
Remote Similarity	0.6853	NPC157311
Remote Similarity	0.6835	NPC35996
Remote Similarity	0.6824	NPC469427
Remote Similarity	0.6824	NPC469426
Remote Similarity	0.6822	NPC327481
Remote Similarity	0.6818	NPC329011
Remote Similarity	0.6803	NPC242159
Remote Similarity	0.6803	NPC313694
Remote Similarity	0.6759	NPC287401
Remote Similarity	0.6757	NPC476259
Remote Similarity	0.6753	NPC162104
Remote Similarity	0.675	NPC5719
Remote Similarity	0.675	NPC217804
Remote Similarity	0.675	NPC210377
Remote Similarity	0.675	NPC22883
Remote Similarity	0.6733	NPC314388
Remote Similarity	0.6733	NPC315283
Remote Similarity	0.673	NPC73655
Remote Similarity	0.6719	NPC164859
Remote Similarity	0.6715	NPC314992
Remote Similarity	0.6708	NPC15068
Remote Similarity	0.669	NPC477937
Remote Similarity	0.669	NPC136453
Remote Similarity	0.6689	NPC313867
Remote Similarity	0.6689	NPC316008
Remote Similarity	0.6689	NPC77992
Remote Similarity	0.6688	NPC324081
Remote Similarity	0.6667	NPC77905
Remote Similarity	0.6667	NPC63040
Remote Similarity	0.6645	NPC81026
Remote Similarity	0.6645	NPC314358
Remote Similarity	0.6643	NPC152850
Remote Similarity	0.6643	NPC71933
Remote Similarity	0.6643	NPC105114
Remote Similarity	0.6643	NPC239990
Remote Similarity	0.6643	NPC89923
Remote Similarity	0.6622	NPC43755
Remote Similarity	0.6619	NPC80150
Remote Similarity	0.6615	NPC67043
Remote Similarity	0.6594	NPC237420
Remote Similarity	0.6585	NPC46009
Remote Similarity	0.6584	NPC471053
Remote Similarity	0.6584	NPC471052
Remote Similarity	0.6584	NPC471051
Remote Similarity	0.6579	NPC266741
Remote Similarity	0.6569	NPC2265
Remote Similarity	0.6562	NPC469901
Remote Similarity	0.6562	NPC154478
Remote Similarity	0.6561	NPC473002
Remote Similarity	0.656	NPC161972
Remote Similarity	0.656	NPC256452
Remote Similarity	0.656	NPC303045
Remote Similarity	0.6558	NPC9373
Remote Similarity	0.6556	NPC468984
Remote Similarity	0.6552	NPC300315
Remote Similarity	0.6541	NPC84317
Remote Similarity	0.6536	NPC314114
Remote Similarity	0.6519	NPC469903
Remote Similarity	0.6519	NPC273814
Remote Similarity	0.6516	NPC13470
Remote Similarity	0.6506	NPC306804
Remote Similarity	0.6506	NPC248670
Remote Similarity	0.6503	NPC4974
Remote Similarity	0.6503	NPC47667
Remote Similarity	0.65	NPC319320
Remote Similarity	0.65	NPC478015
Remote Similarity	0.65	NPC190663
Remote Similarity	0.65	NPC478016
Remote Similarity	0.65	NPC45777
Remote Similarity	0.65	NPC287757
Remote Similarity	0.65	NPC478014
Remote Similarity	0.65	NPC477061
Remote Similarity	0.6494	NPC16188
Remote Similarity	0.6484	NPC12730
Remote Similarity	0.6471	NPC322878
Remote Similarity	0.6467	NPC477462
Remote Similarity	0.6462	NPC471317
Remote Similarity	0.646	NPC469243
Remote Similarity	0.6457	NPC472258
Remote Similarity	0.6457	NPC311242
Remote Similarity	0.6456	NPC39431
Remote Similarity	0.6452	NPC226438
Remote Similarity	0.6443	NPC314835
Remote Similarity	0.6442	NPC63931
Remote Similarity	0.6439	NPC471447
Remote Similarity	0.6415	NPC473580
Remote Similarity	0.6408	NPC160493
Remote Similarity	0.6398	NPC469898
Remote Similarity	0.6387	NPC311658
Remote Similarity	0.6386	NPC475123
Remote Similarity	0.6386	NPC475204
Remote Similarity	0.6385	NPC329375
Remote Similarity	0.6377	NPC188010
Remote Similarity	0.6369	NPC317362
Remote Similarity	0.6369	NPC318930
Remote Similarity	0.6364	NPC473502
Remote Similarity	0.6364	NPC143516
Remote Similarity	0.6358	NPC89489

Drug Structure

NPD3604 OpenBabel08211703112D 31 32 0 0 1 0 0 0 0 0999 V2000 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 1.3660 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -7.7942 -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 -6.0622 -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 2 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -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 2 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 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 F 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -3.4641 0.0000 0.0000 O 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 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 12 6 1 6 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 10 1 6 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014779
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25022354
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.19
ALogP	0.5526
MLogP	2.56
XLogP	2.046
HDA	6
HBD	2
Rotatable Bonds	16
TPSA	88.15
RO5 Violation	0