NPASS drugs

Drug Information

Drug ID:	NPD7770
Drug Name:	CEP-1347
Molecular Formula:	C33H33N3O5S2
Canonical SMILES:	CCSCc1ccc2c(c1)c1c3C(=NCc3c3c4c1n2[C@@H]1C[C@@H]([C@](O1)(n4c1c3cc(cc1)CSCC)C)C(=O)OOC)O
Standard InCHI:	InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/t22-,25+,33+/m1/s1
Standard InCHIKey:	WMBUVOLZSWTKMP-KQFGJPIXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7770

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	300
0.1-0.2	1649
0.2-0.3	7883
0.3-0.4	14923
0.4-0.5	3525
0.5-0.6	1892
0.6-0.7	691
0.7-0.8	25
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
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
High Similarity	0.9005	NPC263937
High Similarity	0.9005	NPC94428
Intermediate Similarity	0.7991	NPC98371
Intermediate Similarity	0.7991	NPC313884
Intermediate Similarity	0.7695	NPC107836
Intermediate Similarity	0.75	NPC195314
Intermediate Similarity	0.7328	NPC31700
Intermediate Similarity	0.73	NPC469312
Intermediate Similarity	0.73	NPC41318
Intermediate Similarity	0.7265	NPC473565
Intermediate Similarity	0.725	NPC183426
Intermediate Similarity	0.7244	NPC102008
Intermediate Similarity	0.721	NPC294620
Intermediate Similarity	0.7198	NPC1203
Intermediate Similarity	0.7197	NPC279589
Intermediate Similarity	0.717	NPC45048
Intermediate Similarity	0.713	NPC314648
Intermediate Similarity	0.7097	NPC471782
Intermediate Similarity	0.7097	NPC472207
Intermediate Similarity	0.7097	NPC471583
Intermediate Similarity	0.7074	NPC472842
Intermediate Similarity	0.7067	NPC473178
Intermediate Similarity	0.7061	NPC132329
Intermediate Similarity	0.7056	NPC278540
Intermediate Similarity	0.7052	NPC311451
Intermediate Similarity	0.702	NPC153400
Intermediate Similarity	0.7009	NPC469743
Remote Similarity	0.6996	NPC314297
Remote Similarity	0.6996	NPC315545
Remote Similarity	0.6992	NPC131273
Remote Similarity	0.6992	NPC473441
Remote Similarity	0.6992	NPC475778
Remote Similarity	0.6953	NPC313345
Remote Similarity	0.6953	NPC313796
Remote Similarity	0.6953	NPC314855
Remote Similarity	0.6953	NPC315638
Remote Similarity	0.692	NPC478029
Remote Similarity	0.6911	NPC472844
Remote Similarity	0.6908	NPC478028
Remote Similarity	0.6907	NPC314834
Remote Similarity	0.6899	NPC478080
Remote Similarity	0.6897	NPC193761
Remote Similarity	0.687	NPC33949
Remote Similarity	0.6861	NPC472119
Remote Similarity	0.6858	NPC472846
Remote Similarity	0.6851	NPC477065
Remote Similarity	0.6844	NPC473177
Remote Similarity	0.6835	NPC234999
Remote Similarity	0.6824	NPC162730
Remote Similarity	0.6813	NPC285343
Remote Similarity	0.6784	NPC160898
Remote Similarity	0.6762	NPC471506
Remote Similarity	0.6752	NPC474116
Remote Similarity	0.6748	NPC245756
Remote Similarity	0.6748	NPC476818
Remote Similarity	0.6746	NPC28945
Remote Similarity	0.6742	NPC56618
Remote Similarity	0.6721	NPC227908
Remote Similarity	0.6718	NPC472843
Remote Similarity	0.6707	NPC473806
Remote Similarity	0.6707	NPC471634
Remote Similarity	0.6696	NPC472323
Remote Similarity	0.6693	NPC220852
Remote Similarity	0.6682	NPC126492
Remote Similarity	0.6681	NPC472097
Remote Similarity	0.668	NPC475476
Remote Similarity	0.668	NPC242446
Remote Similarity	0.668	NPC235885
Remote Similarity	0.6667	NPC477066
Remote Similarity	0.6667	NPC477633
Remote Similarity	0.6653	NPC79107
Remote Similarity	0.6653	NPC473650
Remote Similarity	0.6653	NPC475424
Remote Similarity	0.6653	NPC160527
Remote Similarity	0.6653	NPC478157
Remote Similarity	0.6653	NPC97388
Remote Similarity	0.6652	NPC474916
Remote Similarity	0.6652	NPC90415
Remote Similarity	0.6641	NPC478081
Remote Similarity	0.6639	NPC110602
Remote Similarity	0.6639	NPC323927
Remote Similarity	0.6639	NPC75726
Remote Similarity	0.6639	NPC472098
Remote Similarity	0.6639	NPC31385
Remote Similarity	0.6626	NPC469928
Remote Similarity	0.6626	NPC2395
Remote Similarity	0.6625	NPC475422
Remote Similarity	0.6612	NPC473547
Remote Similarity	0.661	NPC476073
Remote Similarity	0.6603	NPC329982
Remote Similarity	0.6602	NPC81175
Remote Similarity	0.6598	NPC250129
Remote Similarity	0.6597	NPC474145
Remote Similarity	0.6597	NPC277350
Remote Similarity	0.6597	NPC475841
Remote Similarity	0.6595	NPC85066
Remote Similarity	0.6595	NPC181502
Remote Similarity	0.6593	NPC472104
Remote Similarity	0.6593	NPC243058
Remote Similarity	0.6583	NPC284102
Remote Similarity	0.6582	NPC477135
Remote Similarity	0.6576	NPC478082
Remote Similarity	0.6576	NPC477067
Remote Similarity	0.6576	NPC94541
Remote Similarity	0.6576	NPC470843
Remote Similarity	0.6576	NPC473540
Remote Similarity	0.657	NPC75634
Remote Similarity	0.6569	NPC53344
Remote Similarity	0.6564	NPC203635
Remote Similarity	0.6557	NPC204491
Remote Similarity	0.6557	NPC330009
Remote Similarity	0.6557	NPC203614
Remote Similarity	0.6556	NPC475165
Remote Similarity	0.6553	NPC32200
Remote Similarity	0.6552	NPC192306
Remote Similarity	0.6542	NPC87755
Remote Similarity	0.6538	NPC17437
Remote Similarity	0.6535	NPC473189
Remote Similarity	0.6534	NPC253580
Remote Similarity	0.6531	NPC79386
Remote Similarity	0.6525	NPC214428
Remote Similarity	0.6525	NPC249150
Remote Similarity	0.6525	NPC49196
Remote Similarity	0.6525	NPC81654
Remote Similarity	0.6525	NPC79129
Remote Similarity	0.6525	NPC313985
Remote Similarity	0.6525	NPC195461
Remote Similarity	0.652	NPC24370
Remote Similarity	0.652	NPC19679
Remote Similarity	0.652	NPC319232
Remote Similarity	0.6518	NPC472122
Remote Similarity	0.6518	NPC24594
Remote Similarity	0.6518	NPC132642
Remote Similarity	0.6518	NPC86078
Remote Similarity	0.6511	NPC473747
Remote Similarity	0.6509	NPC55493
Remote Similarity	0.6509	NPC472845
Remote Similarity	0.6506	NPC314056
Remote Similarity	0.6504	NPC15840
Remote Similarity	0.6502	NPC87856
Remote Similarity	0.6502	NPC151976
Remote Similarity	0.65	NPC469734
Remote Similarity	0.6496	NPC63279
Remote Similarity	0.6494	NPC329858
Remote Similarity	0.6494	NPC470126
Remote Similarity	0.6494	NPC475258
Remote Similarity	0.649	NPC132211
Remote Similarity	0.6488	NPC126066
Remote Similarity	0.6485	NPC314930
Remote Similarity	0.6485	NPC475847
Remote Similarity	0.6485	NPC214827
Remote Similarity	0.6485	NPC185742
Remote Similarity	0.6483	NPC241024
Remote Similarity	0.6482	NPC14288
Remote Similarity	0.6482	NPC474877
Remote Similarity	0.6475	NPC478074
Remote Similarity	0.6475	NPC267965
Remote Similarity	0.6471	NPC325976
Remote Similarity	0.6471	NPC297642
Remote Similarity	0.6471	NPC57398
Remote Similarity	0.6463	NPC472107
Remote Similarity	0.6463	NPC79062
Remote Similarity	0.646	NPC478011
Remote Similarity	0.646	NPC478012
Remote Similarity	0.646	NPC256268
Remote Similarity	0.646	NPC321939
Remote Similarity	0.6458	NPC187456
Remote Similarity	0.6456	NPC475151
Remote Similarity	0.6454	NPC909
Remote Similarity	0.6454	NPC475338
Remote Similarity	0.6452	NPC477533
Remote Similarity	0.645	NPC175474
Remote Similarity	0.6446	NPC271862
Remote Similarity	0.6446	NPC478158
Remote Similarity	0.6443	NPC477176
Remote Similarity	0.6443	NPC470729
Remote Similarity	0.6443	NPC95240
Remote Similarity	0.6443	NPC322135
Remote Similarity	0.6441	NPC50503
Remote Similarity	0.6441	NPC52557
Remote Similarity	0.644	NPC229893
Remote Similarity	0.6437	NPC475666
Remote Similarity	0.6437	NPC473310
Remote Similarity	0.6436	NPC314176
Remote Similarity	0.6434	NPC478013
Remote Similarity	0.6432	NPC187827
Remote Similarity	0.6432	NPC472105
Remote Similarity	0.6431	NPC70155
Remote Similarity	0.6429	NPC476492
Remote Similarity	0.6429	NPC476491
Remote Similarity	0.6429	NPC57690
Remote Similarity	0.6429	NPC124920
Remote Similarity	0.6429	NPC34580
Remote Similarity	0.6429	NPC304307
Remote Similarity	0.6429	NPC118559
Remote Similarity	0.6426	NPC477635
Remote Similarity	0.6426	NPC205403
Remote Similarity	0.6426	NPC477630
Remote Similarity	0.6423	NPC74969
Remote Similarity	0.6422	NPC95783

Drug Structure

NPD7770 OpenBabel08211712032D 44 51 0 0 1 0 0 0 0 0999 V2000 4.8840 -2.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -2.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 -0.4858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0148 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5449 -1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7934 -3.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.9052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -3.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -2.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -3.6134 0.0000 O 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 -2.8245 -3.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -2.1918 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -0.7774 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 39 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 6 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 13 1 1 0 0 0 25 35 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 34 2 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 32 41 1 0 0 0 0 33 3 1 6 0 0 0 33 36 1 0 0 0 0 33 40 1 0 0 0 0 37 44 1 0 0 0 0 39 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05403
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	615.19
ALogP	1.6864
MLogP	3.99
XLogP	6.103
HDA	8
HBD	1
Rotatable Bonds	14
TPSA	137.81
RO5 Violation	1