NPASS drugs

Drug Information

Drug ID:	NPD6408
Drug Name:	Fluoratec
Molecular Formula:	C25H38FN3O2S2
Canonical SMILES:	[S-]CC[N-]C(=O)CN(CCCN1[C@H]2CC[C@@H]1[C@H]([C@@H](C2)c1ccc(cc1)F)C(=O)CC)CC[S-]
Standard InCHI:	InChI=1S/C25H38FN3O2S2/c1-2-23(30)25-21(18-4-6-19(26)7-5-18)16-20-8-9-22(25)29(20)12-3-11-28(13-15-33)17-24(31)27-10-14-32/h4-7,20-22,25H,2-3,8-17H2,1H3,(H3,27,31,32,33)/p-3/t20-,21-,22+,25-/m0/s1
Standard InCHIKey:	UNYSEFKGNUEXIO-FUCAVZNHSA-K
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6408

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	105
0.1-0.2	878
0.2-0.3	5443
0.3-0.4	16335
0.4-0.5	6846
0.5-0.6	1083
0.6-0.7	194
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	0.7815	NPC473418
Intermediate Similarity	0.7328	NPC302169
Intermediate Similarity	0.7197	NPC27833
Intermediate Similarity	0.7097	NPC167336
Intermediate Similarity	0.7068	NPC200964
Intermediate Similarity	0.7029	NPC473322
Remote Similarity	0.6947	NPC473573
Remote Similarity	0.6894	NPC315276
Remote Similarity	0.6894	NPC14672
Remote Similarity	0.6894	NPC285926
Remote Similarity	0.6875	NPC89489
Remote Similarity	0.6857	NPC300315
Remote Similarity	0.6833	NPC71140
Remote Similarity	0.6781	NPC263493
Remote Similarity	0.6781	NPC269398
Remote Similarity	0.675	NPC473661
Remote Similarity	0.6739	NPC222466
Remote Similarity	0.6738	NPC200589
Remote Similarity	0.6735	NPC161069
Remote Similarity	0.6716	NPC470545
Remote Similarity	0.6691	NPC101719
Remote Similarity	0.669	NPC157311
Remote Similarity	0.669	NPC255447
Remote Similarity	0.6667	NPC6975
Remote Similarity	0.6667	NPC474082
Remote Similarity	0.6667	NPC175726
Remote Similarity	0.6667	NPC470546
Remote Similarity	0.6667	NPC220698
Remote Similarity	0.6644	NPC178662
Remote Similarity	0.6644	NPC470884
Remote Similarity	0.6644	NPC92784
Remote Similarity	0.6644	NPC476133
Remote Similarity	0.6644	NPC471680
Remote Similarity	0.6644	NPC98424
Remote Similarity	0.6643	NPC44805
Remote Similarity	0.6643	NPC8761
Remote Similarity	0.6642	NPC71684
Remote Similarity	0.6642	NPC239357
Remote Similarity	0.6642	NPC470544
Remote Similarity	0.6641	NPC45033
Remote Similarity	0.6639	NPC256452
Remote Similarity	0.6622	NPC470301
Remote Similarity	0.6617	NPC33742
Remote Similarity	0.6594	NPC213126
Remote Similarity	0.6594	NPC317474
Remote Similarity	0.6594	NPC291027
Remote Similarity	0.6594	NPC169485
Remote Similarity	0.6594	NPC84281
Remote Similarity	0.6579	NPC283783
Remote Similarity	0.6573	NPC130309
Remote Similarity	0.6558	NPC66936
Remote Similarity	0.6556	NPC138775
Remote Similarity	0.6552	NPC248283
Remote Similarity	0.6541	NPC35850
Remote Similarity	0.6541	NPC276949
Remote Similarity	0.6533	NPC209509
Remote Similarity	0.6533	NPC322878
Remote Similarity	0.6532	NPC472258
Remote Similarity	0.6528	NPC257390
Remote Similarity	0.6522	NPC231986
Remote Similarity	0.6522	NPC202521
Remote Similarity	0.6513	NPC105717
Remote Similarity	0.6513	NPC240848
Remote Similarity	0.6513	NPC189908
Remote Similarity	0.649	NPC262077
Remote Similarity	0.648	NPC322598
Remote Similarity	0.6479	NPC239990
Remote Similarity	0.6479	NPC89923
Remote Similarity	0.6479	NPC105114
Remote Similarity	0.6479	NPC71933
Remote Similarity	0.6479	NPC152850
Remote Similarity	0.6475	NPC252878
Remote Similarity	0.6471	NPC17497
Remote Similarity	0.6471	NPC305602
Remote Similarity	0.6467	NPC52748
Remote Similarity	0.6454	NPC79698
Remote Similarity	0.6449	NPC476990
Remote Similarity	0.6447	NPC225648
Remote Similarity	0.6447	NPC329761
Remote Similarity	0.6429	NPC46427
Remote Similarity	0.6424	NPC5620
Remote Similarity	0.6414	NPC473962
Remote Similarity	0.6408	NPC136453
Remote Similarity	0.64	NPC468984
Remote Similarity	0.6391	NPC475013
Remote Similarity	0.6376	NPC163392
Remote Similarity	0.6376	NPC239762
Remote Similarity	0.637	NPC246904
Remote Similarity	0.6364	NPC2501
Remote Similarity	0.6358	NPC476978
Remote Similarity	0.6352	NPC222029
Remote Similarity	0.6352	NPC113946
Remote Similarity	0.6351	NPC471123
Remote Similarity	0.6351	NPC471264
Remote Similarity	0.6351	NPC471265
Remote Similarity	0.6346	NPC286551
Remote Similarity	0.6346	NPC122590
Remote Similarity	0.634	NPC145113
Remote Similarity	0.6336	NPC55529
Remote Similarity	0.6325	NPC317725
Remote Similarity	0.6325	NPC317362
Remote Similarity	0.6325	NPC318930
Remote Similarity	0.6325	NPC326407
Remote Similarity	0.6319	NPC469666
Remote Similarity	0.6319	NPC111428
Remote Similarity	0.6299	NPC471820
Remote Similarity	0.6299	NPC471821
Remote Similarity	0.6296	NPC476048
Remote Similarity	0.6291	NPC139326
Remote Similarity	0.629	NPC474974
Remote Similarity	0.6284	NPC273907
Remote Similarity	0.6284	NPC79465
Remote Similarity	0.6284	NPC474787
Remote Similarity	0.6284	NPC260045
Remote Similarity	0.6284	NPC9687
Remote Similarity	0.6284	NPC293377
Remote Similarity	0.6284	NPC475318
Remote Similarity	0.6284	NPC49577
Remote Similarity	0.6284	NPC151706
Remote Similarity	0.6284	NPC76785
Remote Similarity	0.6284	NPC475598
Remote Similarity	0.6284	NPC474811
Remote Similarity	0.6284	NPC474855
Remote Similarity	0.6284	NPC90194
Remote Similarity	0.6284	NPC118099
Remote Similarity	0.6284	NPC476102
Remote Similarity	0.6282	NPC233702
Remote Similarity	0.6276	NPC69496
Remote Similarity	0.6271	NPC474088
Remote Similarity	0.6268	NPC22746
Remote Similarity	0.6267	NPC469560
Remote Similarity	0.6259	NPC287401
Remote Similarity	0.6258	NPC129666
Remote Similarity	0.625	NPC319766
Remote Similarity	0.6241	NPC158854
Remote Similarity	0.6234	NPC16188
Remote Similarity	0.6233	NPC126458
Remote Similarity	0.6211	NPC276085
Remote Similarity	0.6209	NPC315266
Remote Similarity	0.62	NPC281104
Remote Similarity	0.62	NPC132636
Remote Similarity	0.6196	NPC328270
Remote Similarity	0.6184	NPC471164
Remote Similarity	0.6184	NPC197682
Remote Similarity	0.6183	NPC143516
Remote Similarity	0.6164	NPC179224
Remote Similarity	0.6159	NPC476259
Remote Similarity	0.6154	NPC285394
Remote Similarity	0.6149	NPC245836
Remote Similarity	0.6149	NPC104345
Remote Similarity	0.6149	NPC233910
Remote Similarity	0.6136	NPC130898
Remote Similarity	0.6136	NPC474973
Remote Similarity	0.6136	NPC474804
Remote Similarity	0.6133	NPC109580
Remote Similarity	0.6133	NPC127741
Remote Similarity	0.6121	NPC279527
Remote Similarity	0.6121	NPC214960
Remote Similarity	0.6118	NPC168113
Remote Similarity	0.6115	NPC254088
Remote Similarity	0.6115	NPC324081
Remote Similarity	0.6111	NPC474847
Remote Similarity	0.6107	NPC474473
Remote Similarity	0.6104	NPC316008
Remote Similarity	0.6104	NPC313867
Remote Similarity	0.6101	NPC473002
Remote Similarity	0.6093	NPC313694
Remote Similarity	0.6093	NPC242159
Remote Similarity	0.6087	NPC297145
Remote Similarity	0.6087	NPC197743
Remote Similarity	0.6081	NPC194857
Remote Similarity	0.6081	NPC32858
Remote Similarity	0.6078	NPC176226
Remote Similarity	0.6076	NPC162104
Remote Similarity	0.6069	NPC119326
Remote Similarity	0.6069	NPC65310
Remote Similarity	0.6066	NPC53492
Remote Similarity	0.6065	NPC314358
Remote Similarity	0.6061	NPC476198
Remote Similarity	0.6053	NPC307357
Remote Similarity	0.6053	NPC46098
Remote Similarity	0.6053	NPC268841
Remote Similarity	0.6045	NPC473676
Remote Similarity	0.6039	NPC314388
Remote Similarity	0.6039	NPC315283
Remote Similarity	0.6038	NPC202198
Remote Similarity	0.6032	NPC291070
Remote Similarity	0.6032	NPC246757
Remote Similarity	0.6026	NPC135121
Remote Similarity	0.6026	NPC313850
Remote Similarity	0.6026	NPC68865
Remote Similarity	0.6015	NPC473498
Remote Similarity	0.6014	NPC26285
Remote Similarity	0.6013	NPC130251
Remote Similarity	0.6	NPC316104
Remote Similarity	0.6	NPC141050
Remote Similarity	0.6	NPC162417
Remote Similarity	0.6	NPC470926
Remote Similarity	0.6	NPC201244
Remote Similarity	0.6	NPC477217

Drug Structure

NPD6408 OpenBabel08211709092D 33 35 0 0 1 0 0 0 0 0999 V2000 1.9360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -1.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 1.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -0.3334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3591 -0.3916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0139 -1.6424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4840 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -1.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5952 1.9596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 0.7003 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.6778 -0.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -1.3334 0.0000 N 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 5.2094 -0.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 2.8704 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 2.0778 2.4637 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 18 2 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 19 26 1 0 0 0 0 20 8 1 6 0 0 0 20 29 1 0 0 0 0 21 18 1 6 0 0 0 21 25 1 0 0 0 0 22 9 1 6 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 24 27 1 0 0 0 0 24 31 2 0 0 0 0 25 23 1 1 0 0 0 M CHG 3 27 -1 32 -1 33 -1 M END $$$$

External Identifiers

TTD	DIB010689
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.22
ALogP	-1.3268
MLogP	3.33
XLogP	3.163
HDA	5
HBD	0
Rotatable Bonds	18
TPSA	40.62
RO5 Violation	1