NPASS drugs

Drug Information

Drug ID:	NPD7769
Drug Name:	Cep-1347
Molecular Formula:	C33H33N3O5S2
Canonical SMILES:	CCSCc1ccc2c(c1)c1c3C(=NCc3c3c4c1n2[C@H]1C[C@]([C@](O1)(n4c1c3cc(cc1)CSCC)C)(O)C(=O)OC)O
Standard InCHI:	InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
Standard InCHIKey:	SCMLRESZJCKCTC-KMYQRJGFSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7769

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	314
0.1-0.2	1624
0.2-0.3	7994
0.3-0.4	14766
0.4-0.5	3615
0.5-0.6	1913
0.6-0.7	644
0.7-0.8	16
0.8-0.85	2
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	0.9452	NPC263937
High Similarity	0.9452	NPC94428
Intermediate Similarity	0.8095	NPC313884
Intermediate Similarity	0.8095	NPC98371
Intermediate Similarity	0.7869	NPC107836
Intermediate Similarity	0.7364	NPC1203
Intermediate Similarity	0.7358	NPC279589
Intermediate Similarity	0.7331	NPC45048
Intermediate Similarity	0.7301	NPC195314
Intermediate Similarity	0.7298	NPC473565
Intermediate Similarity	0.7269	NPC472207
Intermediate Similarity	0.7232	NPC472842
Intermediate Similarity	0.7143	NPC31700
Intermediate Similarity	0.7119	NPC41318
Intermediate Similarity	0.7119	NPC469312
Intermediate Similarity	0.7073	NPC183426
Intermediate Similarity	0.7029	NPC294620
Intermediate Similarity	0.7027	NPC473441
Intermediate Similarity	0.7027	NPC131273
Intermediate Similarity	0.7023	NPC472846
Remote Similarity	0.6983	NPC102008
Remote Similarity	0.6958	NPC475778
Remote Similarity	0.6929	NPC471782
Remote Similarity	0.6929	NPC471583
Remote Similarity	0.6923	NPC153400
Remote Similarity	0.6892	NPC132329
Remote Similarity	0.689	NPC278540
Remote Similarity	0.6887	NPC311451
Remote Similarity	0.6883	NPC473178
Remote Similarity	0.6882	NPC472843
Remote Similarity	0.6878	NPC314648
Remote Similarity	0.6824	NPC478029
Remote Similarity	0.6811	NPC478028
Remote Similarity	0.6805	NPC234999
Remote Similarity	0.6793	NPC193761
Remote Similarity	0.6787	NPC476818
Remote Similarity	0.6773	NPC33949
Remote Similarity	0.6763	NPC469743
Remote Similarity	0.6757	NPC160898
Remote Similarity	0.675	NPC314297
Remote Similarity	0.675	NPC315545
Remote Similarity	0.6746	NPC473806
Remote Similarity	0.6746	NPC472844
Remote Similarity	0.6746	NPC471634
Remote Similarity	0.6737	NPC32200
Remote Similarity	0.6736	NPC314834
Remote Similarity	0.6734	NPC471506
Remote Similarity	0.6719	NPC285343
Remote Similarity	0.6708	NPC314855
Remote Similarity	0.6708	NPC313345
Remote Similarity	0.6708	NPC315638
Remote Similarity	0.6708	NPC313796
Remote Similarity	0.6707	NPC79386
Remote Similarity	0.6693	NPC79107
Remote Similarity	0.6693	NPC475424
Remote Similarity	0.668	NPC94541
Remote Similarity	0.668	NPC470843
Remote Similarity	0.6679	NPC478080
Remote Similarity	0.6667	NPC472845
Remote Similarity	0.6667	NPC314056
Remote Similarity	0.6667	NPC473177
Remote Similarity	0.6654	NPC28945
Remote Similarity	0.6652	NPC62510
Remote Similarity	0.6645	NPC216507
Remote Similarity	0.663	NPC195788
Remote Similarity	0.663	NPC237901
Remote Similarity	0.6629	NPC14812
Remote Similarity	0.6626	NPC478157
Remote Similarity	0.6624	NPC149708
Remote Similarity	0.6618	NPC478011
Remote Similarity	0.6618	NPC478012
Remote Similarity	0.6612	NPC477065
Remote Similarity	0.661	NPC470900
Remote Similarity	0.6609	NPC472119
Remote Similarity	0.6602	NPC220852
Remote Similarity	0.6601	NPC476492
Remote Similarity	0.6594	NPC314176
Remote Similarity	0.6593	NPC478013
Remote Similarity	0.6593	NPC75609
Remote Similarity	0.6593	NPC140284
Remote Similarity	0.6587	NPC245756
Remote Similarity	0.6587	NPC235885
Remote Similarity	0.6585	NPC151781
Remote Similarity	0.6585	NPC316181
Remote Similarity	0.6585	NPC74562
Remote Similarity	0.6584	NPC477633
Remote Similarity	0.6583	NPC162730
Remote Similarity	0.6581	NPC129909
Remote Similarity	0.6577	NPC81175
Remote Similarity	0.657	NPC277350
Remote Similarity	0.6568	NPC115282
Remote Similarity	0.6567	NPC61435
Remote Similarity	0.6564	NPC56618
Remote Similarity	0.6561	NPC227908
Remote Similarity	0.656	NPC61813
Remote Similarity	0.6545	NPC31385
Remote Similarity	0.6545	NPC75726
Remote Similarity	0.6545	NPC110602
Remote Similarity	0.6543	NPC323927
Remote Similarity	0.6537	NPC470003
Remote Similarity	0.6537	NPC323752
Remote Similarity	0.6536	NPC260909
Remote Similarity	0.6535	NPC470901
Remote Similarity	0.6534	NPC2395
Remote Similarity	0.6525	NPC197881
Remote Similarity	0.6523	NPC282033
Remote Similarity	0.652	NPC242446
Remote Similarity	0.652	NPC475476
Remote Similarity	0.6515	NPC474116
Remote Similarity	0.6506	NPC312645
Remote Similarity	0.65	NPC474183
Remote Similarity	0.65	NPC214428
Remote Similarity	0.6498	NPC57994
Remote Similarity	0.6498	NPC289299
Remote Similarity	0.6498	NPC471303
Remote Similarity	0.6494	NPC132642
Remote Similarity	0.6494	NPC128115
Remote Similarity	0.6492	NPC473650
Remote Similarity	0.6492	NPC160527
Remote Similarity	0.6492	NPC97388
Remote Similarity	0.6491	NPC471564
Remote Similarity	0.649	NPC469589
Remote Similarity	0.6485	NPC212213
Remote Similarity	0.6485	NPC474916
Remote Similarity	0.6481	NPC90415
Remote Similarity	0.6479	NPC476493
Remote Similarity	0.6478	NPC75634
Remote Similarity	0.6473	NPC323198
Remote Similarity	0.6473	NPC63279
Remote Similarity	0.6471	NPC475258
Remote Similarity	0.6466	NPC203635
Remote Similarity	0.6466	NPC204491
Remote Similarity	0.6466	NPC203614
Remote Similarity	0.6459	NPC474877
Remote Similarity	0.6457	NPC141428
Remote Similarity	0.6456	NPC192306
Remote Similarity	0.6453	NPC472323
Remote Similarity	0.6452	NPC473547
Remote Similarity	0.645	NPC477066
Remote Similarity	0.645	NPC314394
Remote Similarity	0.6448	NPC297642
Remote Similarity	0.6446	NPC57398
Remote Similarity	0.6445	NPC191382
Remote Similarity	0.6445	NPC56109
Remote Similarity	0.6443	NPC155444
Remote Similarity	0.6441	NPC472097
Remote Similarity	0.644	NPC96131
Remote Similarity	0.6437	NPC250129
Remote Similarity	0.6432	NPC126492
Remote Similarity	0.6431	NPC475338
Remote Similarity	0.6431	NPC24370
Remote Similarity	0.6431	NPC909
Remote Similarity	0.6431	NPC319232
Remote Similarity	0.6426	NPC46413
Remote Similarity	0.6426	NPC478081
Remote Similarity	0.6423	NPC284102
Remote Similarity	0.6423	NPC478158
Remote Similarity	0.6422	NPC243058
Remote Similarity	0.6422	NPC472444
Remote Similarity	0.6421	NPC478006
Remote Similarity	0.642	NPC477135
Remote Similarity	0.642	NPC477176
Remote Similarity	0.642	NPC470729
Remote Similarity	0.6417	NPC229893
Remote Similarity	0.6414	NPC473310
Remote Similarity	0.6411	NPC87856
Remote Similarity	0.6411	NPC472098
Remote Similarity	0.6411	NPC244856
Remote Similarity	0.6411	NPC151976
Remote Similarity	0.6408	NPC244741
Remote Similarity	0.6406	NPC476491
Remote Similarity	0.6406	NPC57690
Remote Similarity	0.64	NPC132211
Remote Similarity	0.64	NPC469928
Remote Similarity	0.6397	NPC475422
Remote Similarity	0.6397	NPC475165
Remote Similarity	0.6395	NPC14288
Remote Similarity	0.6394	NPC329982
Remote Similarity	0.6393	NPC214827
Remote Similarity	0.6393	NPC314930
Remote Similarity	0.639	NPC192674
Remote Similarity	0.6386	NPC89508
Remote Similarity	0.6385	NPC475619
Remote Similarity	0.6385	NPC325976
Remote Similarity	0.6382	NPC314957
Remote Similarity	0.638	NPC321939
Remote Similarity	0.6379	NPC476073
Remote Similarity	0.6378	NPC253987
Remote Similarity	0.6377	NPC478010
Remote Similarity	0.6377	NPC478009
Remote Similarity	0.6368	NPC473189
Remote Similarity	0.6367	NPC475841
Remote Similarity	0.6367	NPC474145
Remote Similarity	0.6364	NPC133261
Remote Similarity	0.6364	NPC478082
Remote Similarity	0.6364	NPC477067
Remote Similarity	0.6364	NPC86078
Remote Similarity	0.6364	NPC473540
Remote Similarity	0.6364	NPC477533
Remote Similarity	0.636	NPC158129

Drug Structure

NPD7769 OpenBabel08211712032D 45 52 0 0 1 0 0 0 0 0999 V2000 4.0078 -4.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 -1.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -2.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2865 -2.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 -0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -2.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 -0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -0.4094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6870 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -2.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 -3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1547 0.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9584 -3.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -0.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -0.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -4.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 1.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 1.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 0.8866 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 3.2467 -3.4078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 -0.8489 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -4.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 1.2181 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 3 32 1 0 0 0 0 4 40 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 22 1 0 0 0 0 10 23 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 33 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 22 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 13 1 6 0 0 0 24 35 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 34 2 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 40 1 0 0 0 0 32 33 1 6 0 0 0 32 36 1 0 0 0 0 32 41 1 0 0 0 0 33 31 1 1 0 0 0 33 39 1 0 0 0 0 37 44 1 0 0 0 0 39 45 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	615.19
ALogP	0.6694
MLogP	3.99
XLogP	5.381
HDA	8
HBD	2
Rotatable Bonds	14
TPSA	148.81
RO5 Violation	1