NPASS drugs

Drug Information

Drug ID:	NPD7289
Drug Name:
Molecular Formula:	C29H39FN4O3S2
Canonical SMILES:	FCCc1ccc(cc1C(=C)N[C@H](C(=O)OC(C)C)CCSC)NC[C@@H]1CC[C@@H](N1)SC(=O)c1cccnc1
Standard InCHI:	InChI=1S/C29H39FN4O3S2/c1-19(2)37-28(35)26(12-15-38-4)33-20(3)25-16-23(8-7-21(25)11-13-30)32-18-24-9-10-27(34-24)39-29(36)22-6-5-14-31-17-22/h5-8,14,16-17,19,24,26-27,32-34H,3,9-13,15,18H2,1-2,4H3/t24-,26-,27-/m0/s1
Standard InCHIKey:	GIJNHMGFNKZBIR-URORMMCBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7289

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	238
0.1-0.2	2250
0.2-0.3	11997
0.3-0.4	12011
0.4-0.5	1822
0.5-0.6	1672
0.6-0.7	881
0.7-0.8	19
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	0.7302	NPC213914
Intermediate Similarity	0.7287	NPC209362
Intermediate Similarity	0.7204	NPC105811
Intermediate Similarity	0.7189	NPC467188
Intermediate Similarity	0.7184	NPC294693
Intermediate Similarity	0.7157	NPC293216
Intermediate Similarity	0.7129	NPC103361
Intermediate Similarity	0.7116	NPC123839
Intermediate Similarity	0.71	NPC73994
Intermediate Similarity	0.7079	NPC477003
Intermediate Similarity	0.7065	NPC191415
Intermediate Similarity	0.7053	NPC251391
Intermediate Similarity	0.7041	NPC70949
Intermediate Similarity	0.703	NPC102755
Intermediate Similarity	0.7023	NPC266249
Intermediate Similarity	0.7019	NPC135950
Intermediate Similarity	0.7015	NPC61011
Intermediate Similarity	0.7	NPC284775
Intermediate Similarity	0.7	NPC83774
Remote Similarity	0.6995	NPC317701
Remote Similarity	0.6991	NPC478158
Remote Similarity	0.6986	NPC102592
Remote Similarity	0.6986	NPC79356
Remote Similarity	0.6986	NPC472116
Remote Similarity	0.698	NPC470677
Remote Similarity	0.6972	NPC118940
Remote Similarity	0.6968	NPC281049
Remote Similarity	0.6963	NPC88115
Remote Similarity	0.6942	NPC103119
Remote Similarity	0.6931	NPC469896
Remote Similarity	0.6927	NPC229055
Remote Similarity	0.6915	NPC145885
Remote Similarity	0.6915	NPC84827
Remote Similarity	0.6915	NPC14113
Remote Similarity	0.6912	NPC46895
Remote Similarity	0.6911	NPC70406
Remote Similarity	0.6909	NPC477979
Remote Similarity	0.6895	NPC123906
Remote Similarity	0.6891	NPC74357
Remote Similarity	0.689	NPC326422
Remote Similarity	0.6889	NPC64216
Remote Similarity	0.6888	NPC265100
Remote Similarity	0.6875	NPC476460
Remote Similarity	0.6872	NPC167710
Remote Similarity	0.6869	NPC106757
Remote Similarity	0.6869	NPC476874
Remote Similarity	0.6857	NPC202812
Remote Similarity	0.6853	NPC42372
Remote Similarity	0.6845	NPC94752
Remote Similarity	0.6837	NPC476252
Remote Similarity	0.6833	NPC478157
Remote Similarity	0.6821	NPC80681
Remote Similarity	0.682	NPC469577
Remote Similarity	0.682	NPC475410
Remote Similarity	0.682	NPC323927
Remote Similarity	0.6816	NPC469938
Remote Similarity	0.6812	NPC477415
Remote Similarity	0.6812	NPC23476
Remote Similarity	0.6812	NPC474259
Remote Similarity	0.6806	NPC473239
Remote Similarity	0.6798	NPC248041
Remote Similarity	0.6798	NPC126709
Remote Similarity	0.6796	NPC133003
Remote Similarity	0.6794	NPC138370
Remote Similarity	0.6787	NPC54744
Remote Similarity	0.678	NPC163055
Remote Similarity	0.6779	NPC255909
Remote Similarity	0.6771	NPC313889
Remote Similarity	0.677	NPC155444
Remote Similarity	0.6765	NPC477042
Remote Similarity	0.6763	NPC235684
Remote Similarity	0.6761	NPC476143
Remote Similarity	0.6759	NPC143325
Remote Similarity	0.6758	NPC472070
Remote Similarity	0.6751	NPC242116
Remote Similarity	0.6749	NPC248454
Remote Similarity	0.6748	NPC228835
Remote Similarity	0.6746	NPC324091
Remote Similarity	0.6745	NPC472293
Remote Similarity	0.6735	NPC474492
Remote Similarity	0.6733	NPC469529
Remote Similarity	0.673	NPC472210
Remote Similarity	0.673	NPC304203
Remote Similarity	0.673	NPC472295
Remote Similarity	0.673	NPC269886
Remote Similarity	0.673	NPC81802
Remote Similarity	0.673	NPC247735
Remote Similarity	0.6729	NPC472297
Remote Similarity	0.6729	NPC472296
Remote Similarity	0.6716	NPC283219
Remote Similarity	0.6716	NPC11126
Remote Similarity	0.6714	NPC272483
Remote Similarity	0.6713	NPC193761
Remote Similarity	0.6711	NPC19170
Remote Similarity	0.6701	NPC470680
Remote Similarity	0.6701	NPC100104
Remote Similarity	0.67	NPC267885
Remote Similarity	0.6696	NPC477416
Remote Similarity	0.6696	NPC478141
Remote Similarity	0.6683	NPC233380
Remote Similarity	0.6683	NPC469359
Remote Similarity	0.6682	NPC216550
Remote Similarity	0.6682	NPC472292
Remote Similarity	0.6667	NPC75726
Remote Similarity	0.6667	NPC469489
Remote Similarity	0.6667	NPC282398
Remote Similarity	0.6667	NPC245916
Remote Similarity	0.6667	NPC31385
Remote Similarity	0.6667	NPC229893
Remote Similarity	0.6667	NPC268966
Remote Similarity	0.6667	NPC110602
Remote Similarity	0.6652	NPC63279
Remote Similarity	0.6651	NPC314930
Remote Similarity	0.6651	NPC237414
Remote Similarity	0.6651	NPC289086
Remote Similarity	0.6651	NPC81535
Remote Similarity	0.6651	NPC469563
Remote Similarity	0.6651	NPC214827
Remote Similarity	0.6651	NPC267343
Remote Similarity	0.6651	NPC477004
Remote Similarity	0.6651	NPC123395
Remote Similarity	0.665	NPC114637
Remote Similarity	0.665	NPC149155
Remote Similarity	0.665	NPC203468
Remote Similarity	0.665	NPC110500
Remote Similarity	0.6637	NPC472291
Remote Similarity	0.6636	NPC143977
Remote Similarity	0.6635	NPC280290
Remote Similarity	0.6634	NPC219336
Remote Similarity	0.6633	NPC311276
Remote Similarity	0.6624	NPC297642
Remote Similarity	0.6623	NPC191382
Remote Similarity	0.6623	NPC297862
Remote Similarity	0.6623	NPC56109
Remote Similarity	0.6621	NPC472064
Remote Similarity	0.662	NPC19692
Remote Similarity	0.662	NPC121327
Remote Similarity	0.662	NPC220151
Remote Similarity	0.6619	NPC321708
Remote Similarity	0.6618	NPC143533
Remote Similarity	0.6618	NPC476419
Remote Similarity	0.6618	NPC151635
Remote Similarity	0.6615	NPC107287
Remote Similarity	0.6605	NPC34837
Remote Similarity	0.6605	NPC477041
Remote Similarity	0.6605	NPC477044
Remote Similarity	0.6604	NPC47190
Remote Similarity	0.6598	NPC473878
Remote Similarity	0.6594	NPC476817
Remote Similarity	0.6592	NPC471194
Remote Similarity	0.6592	NPC471193
Remote Similarity	0.6592	NPC6865
Remote Similarity	0.6592	NPC153980
Remote Similarity	0.659	NPC98864
Remote Similarity	0.6589	NPC292361
Remote Similarity	0.6588	NPC154339
Remote Similarity	0.6587	NPC207851
Remote Similarity	0.6585	NPC68354
Remote Similarity	0.6585	NPC217372
Remote Similarity	0.6585	NPC183662
Remote Similarity	0.6585	NPC15573
Remote Similarity	0.6584	NPC91895
Remote Similarity	0.658	NPC186351
Remote Similarity	0.6578	NPC471192
Remote Similarity	0.6578	NPC36405
Remote Similarity	0.6575	NPC132539
Remote Similarity	0.6574	NPC474767
Remote Similarity	0.6574	NPC477045
Remote Similarity	0.6574	NPC293917
Remote Similarity	0.6573	NPC221726
Remote Similarity	0.6573	NPC477414
Remote Similarity	0.6573	NPC225622
Remote Similarity	0.6571	NPC278434
Remote Similarity	0.6571	NPC17059
Remote Similarity	0.6566	NPC56765
Remote Similarity	0.6564	NPC470823
Remote Similarity	0.6564	NPC313804
Remote Similarity	0.6564	NPC216713
Remote Similarity	0.6564	NPC472260
Remote Similarity	0.6564	NPC470679
Remote Similarity	0.6564	NPC315804
Remote Similarity	0.6564	NPC217021
Remote Similarity	0.6561	NPC469578
Remote Similarity	0.6561	NPC475024
Remote Similarity	0.656	NPC472069
Remote Similarity	0.656	NPC472062
Remote Similarity	0.656	NPC57398
Remote Similarity	0.656	NPC472063
Remote Similarity	0.6557	NPC473763
Remote Similarity	0.6557	NPC117244
Remote Similarity	0.6555	NPC282103
Remote Similarity	0.6553	NPC213468
Remote Similarity	0.6552	NPC249614
Remote Similarity	0.655	NPC253987
Remote Similarity	0.6547	NPC72956
Remote Similarity	0.654	NPC478029
Remote Similarity	0.654	NPC102338
Remote Similarity	0.654	NPC209917
Remote Similarity	0.654	NPC196251
Remote Similarity	0.654	NPC111602

Drug Structure

NPD7289 OpenBabel08211711362D 42 44 0 0 1 0 0 0 0 0999 V2000 -7.8988 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 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 -5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -0.5055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1667 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 4.4945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 0.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -0.0055 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 -5.3007 -2.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -2.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 1.4945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 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 20 2 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 2 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 22 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 22 29 1 0 0 0 0 23 32 1 0 0 0 0 24 18 1 6 0 0 0 24 34 1 0 0 0 0 26 12 1 6 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 27 39 1 6 0 0 0 28 35 2 0 0 0 0 28 37 1 0 0 0 0 29 36 2 0 0 0 0 29 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000061
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603668
ChEBI
CAS Number

Drug Properties

Molecular Weight	574.24
ALogP	-0.0486
MLogP	3.55
XLogP	6.43
HDA	7
HBD	3
Rotatable Bonds	21
TPSA	142.95
RO5 Violation	2