NPASS drugs

Drug Information

Drug ID:	NPD5852
Drug Name:	Talampicillin
Molecular Formula:	C24H23N3O6S
Canonical SMILES:	OC(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OC1OC(=O)c2c1cccc2)(C)C)[C@@H](c1ccccc1)N
Standard InCHI:	InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1
Standard InCHIKey:	SOROUYSPFADXSN-SUWVAFIASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5852

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	156
0.1-0.2	941
0.2-0.3	3783
0.3-0.4	9240
0.4-0.5	12936
0.5-0.6	3467
0.6-0.7	358
0.7-0.8	9
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	0.7844	NPC468984
Intermediate Similarity	0.7674	NPC13470
Intermediate Similarity	0.7243	NPC315388
Intermediate Similarity	0.7024	NPC246303
Intermediate Similarity	0.7022	NPC105717
Intermediate Similarity	0.7	NPC317362
Intermediate Similarity	0.7	NPC317725
Intermediate Similarity	0.7	NPC326407
Intermediate Similarity	0.7	NPC318930
Remote Similarity	0.6989	NPC189116
Remote Similarity	0.6904	NPC329731
Remote Similarity	0.6904	NPC4910
Remote Similarity	0.6889	NPC283783
Remote Similarity	0.6868	NPC286551
Remote Similarity	0.6854	NPC322878
Remote Similarity	0.6782	NPC184933
Remote Similarity	0.6782	NPC59827
Remote Similarity	0.676	NPC471680
Remote Similarity	0.676	NPC209509
Remote Similarity	0.6742	NPC161069
Remote Similarity	0.6716	NPC477526
Remote Similarity	0.6685	NPC135121
Remote Similarity	0.6683	NPC477527
Remote Similarity	0.6667	NPC477217
Remote Similarity	0.6667	NPC201244
Remote Similarity	0.6632	NPC472923
Remote Similarity	0.663	NPC262077
Remote Similarity	0.662	NPC471197
Remote Similarity	0.6613	NPC469903
Remote Similarity	0.6611	NPC314388
Remote Similarity	0.6611	NPC315283
Remote Similarity	0.6593	NPC138775
Remote Similarity	0.6592	NPC263493
Remote Similarity	0.6592	NPC269398
Remote Similarity	0.659	NPC471198
Remote Similarity	0.6575	NPC316008
Remote Similarity	0.6575	NPC313867
Remote Similarity	0.6545	NPC63931
Remote Similarity	0.6538	NPC314358
Remote Similarity	0.6519	NPC476978
Remote Similarity	0.6517	NPC127741
Remote Similarity	0.6515	NPC153554
Remote Similarity	0.6505	NPC122590
Remote Similarity	0.648	NPC470884
Remote Similarity	0.648	NPC477462
Remote Similarity	0.648	NPC98424
Remote Similarity	0.648	NPC92784
Remote Similarity	0.648	NPC89489
Remote Similarity	0.648	NPC476133
Remote Similarity	0.648	NPC178662
Remote Similarity	0.6479	NPC285192
Remote Similarity	0.6474	NPC469902
Remote Similarity	0.6468	NPC244425
Remote Similarity	0.6468	NPC299806
Remote Similarity	0.6468	NPC15384
Remote Similarity	0.6462	NPC89831
Remote Similarity	0.6457	NPC300315
Remote Similarity	0.645	NPC470112
Remote Similarity	0.645	NPC167763
Remote Similarity	0.645	NPC470903
Remote Similarity	0.6438	NPC248601
Remote Similarity	0.6429	NPC137627
Remote Similarity	0.6425	NPC61004
Remote Similarity	0.6425	NPC471264
Remote Similarity	0.6425	NPC471265
Remote Similarity	0.6421	NPC287757
Remote Similarity	0.6421	NPC319320
Remote Similarity	0.6416	NPC4974
Remote Similarity	0.6413	NPC329761
Remote Similarity	0.6413	NPC145113
Remote Similarity	0.6413	NPC311658
Remote Similarity	0.6413	NPC225648
Remote Similarity	0.64	NPC473322
Remote Similarity	0.6398	NPC324081
Remote Similarity	0.6396	NPC471165
Remote Similarity	0.6396	NPC26108
Remote Similarity	0.6393	NPC315266
Remote Similarity	0.6393	NPC5620
Remote Similarity	0.6389	NPC77992
Remote Similarity	0.6389	NPC132636
Remote Similarity	0.6388	NPC475196
Remote Similarity	0.6386	NPC315542
Remote Similarity	0.6384	NPC246079
Remote Similarity	0.6383	NPC39431
Remote Similarity	0.6382	NPC475421
Remote Similarity	0.638	NPC478007
Remote Similarity	0.6374	NPC71684
Remote Similarity	0.6354	NPC241794
Remote Similarity	0.6345	NPC306804
Remote Similarity	0.6344	NPC2501
Remote Similarity	0.6339	NPC52748
Remote Similarity	0.6337	NPC26285
Remote Similarity	0.6332	NPC473001
Remote Similarity	0.633	NPC202198
Remote Similarity	0.6327	NPC475204
Remote Similarity	0.6327	NPC475123
Remote Similarity	0.6327	NPC40234
Remote Similarity	0.6324	NPC16188
Remote Similarity	0.6323	NPC478008
Remote Similarity	0.6313	NPC158277
Remote Similarity	0.631	NPC7817
Remote Similarity	0.631	NPC475168
Remote Similarity	0.6308	NPC473502
Remote Similarity	0.6308	NPC225400
Remote Similarity	0.6302	NPC469901
Remote Similarity	0.6302	NPC469243
Remote Similarity	0.6298	NPC477632
Remote Similarity	0.6298	NPC477557
Remote Similarity	0.6298	NPC477638
Remote Similarity	0.6292	NPC246913
Remote Similarity	0.629	NPC189908
Remote Similarity	0.629	NPC471821
Remote Similarity	0.629	NPC240848
Remote Similarity	0.629	NPC471820
Remote Similarity	0.6284	NPC139326
Remote Similarity	0.6284	NPC251036
Remote Similarity	0.6283	NPC197743
Remote Similarity	0.6283	NPC297145
Remote Similarity	0.628	NPC165538
Remote Similarity	0.6279	NPC470786
Remote Similarity	0.6279	NPC471155
Remote Similarity	0.6279	NPC472538
Remote Similarity	0.6277	NPC233702
Remote Similarity	0.6276	NPC469904
Remote Similarity	0.6271	NPC200589
Remote Similarity	0.627	NPC81026
Remote Similarity	0.6263	NPC248670
Remote Similarity	0.6262	NPC61332
Remote Similarity	0.6262	NPC240130
Remote Similarity	0.6262	NPC122427
Remote Similarity	0.6257	NPC129666
Remote Similarity	0.6256	NPC254700
Remote Similarity	0.625	NPC478005
Remote Similarity	0.625	NPC270241
Remote Similarity	0.6243	NPC472761
Remote Similarity	0.6243	NPC473341
Remote Similarity	0.6238	NPC36607
Remote Similarity	0.6237	NPC476750
Remote Similarity	0.6237	NPC128237
Remote Similarity	0.6237	NPC83790
Remote Similarity	0.6236	NPC255447
Remote Similarity	0.6236	NPC130309
Remote Similarity	0.6235	NPC470545
Remote Similarity	0.6226	NPC472375
Remote Similarity	0.6221	NPC475350
Remote Similarity	0.6221	NPC14877
Remote Similarity	0.6221	NPC145178
Remote Similarity	0.6219	NPC269750
Remote Similarity	0.6219	NPC194671
Remote Similarity	0.6218	NPC475544
Remote Similarity	0.6218	NPC473003
Remote Similarity	0.6216	NPC266741
Remote Similarity	0.6215	NPC111428
Remote Similarity	0.6215	NPC469666
Remote Similarity	0.6213	NPC197470
Remote Similarity	0.6211	NPC470902
Remote Similarity	0.6211	NPC473002
Remote Similarity	0.6209	NPC281104
Remote Similarity	0.6207	NPC6975
Remote Similarity	0.6205	NPC223207
Remote Similarity	0.62	NPC469900
Remote Similarity	0.62	NPC50016
Remote Similarity	0.6199	NPC470546
Remote Similarity	0.6198	NPC326349
Remote Similarity	0.6198	NPC323336
Remote Similarity	0.6198	NPC324850
Remote Similarity	0.619	NPC162104
Remote Similarity	0.6188	NPC475609
Remote Similarity	0.6184	NPC329961
Remote Similarity	0.6181	NPC273755
Remote Similarity	0.6178	NPC478141
Remote Similarity	0.6176	NPC470544
Remote Similarity	0.6175	NPC239762
Remote Similarity	0.6175	NPC319645
Remote Similarity	0.6175	NPC163392
Remote Similarity	0.6173	NPC304074
Remote Similarity	0.6173	NPC290755
Remote Similarity	0.6173	NPC471771
Remote Similarity	0.6171	NPC22746
Remote Similarity	0.6165	NPC94862
Remote Similarity	0.6162	NPC196091
Remote Similarity	0.6162	NPC46009
Remote Similarity	0.6158	NPC199738
Remote Similarity	0.6158	NPC262166
Remote Similarity	0.6158	NPC210950
Remote Similarity	0.6158	NPC477637
Remote Similarity	0.6158	NPC56685
Remote Similarity	0.6154	NPC471052
Remote Similarity	0.6154	NPC471053
Remote Similarity	0.6154	NPC43755
Remote Similarity	0.6154	NPC68865
Remote Similarity	0.6154	NPC471051
Remote Similarity	0.615	NPC159767
Remote Similarity	0.615	NPC472392
Remote Similarity	0.615	NPC155506
Remote Similarity	0.615	NPC476227
Remote Similarity	0.615	NPC242728
Remote Similarity	0.615	NPC279871
Remote Similarity	0.6146	NPC235194
Remote Similarity	0.6146	NPC322621

Drug Structure

NPD5852 OpenBabel08211708292D 37 41 0 0 1 0 0 0 0 0999 V2000 3.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 2.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 4.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 2.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -3.3801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5472 4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 2.4190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -4.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 4.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 3.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -5.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -4.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 6 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 6 0 0 0 17 22 1 1 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 18 26 2 3 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 20 27 1 0 0 0 0 20 34 1 6 0 0 0 21 30 2 0 0 0 0 21 32 1 0 0 0 0 22 31 2 0 0 0 0 22 33 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 28 37 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	481.13
ALogP	-0.6707
MLogP	3
XLogP	4.161
HDA	9
HBD	2
Rotatable Bonds	10
TPSA	156.82
RO5 Violation	0