NPASS drugs

Drug Information

Drug ID:	NPD7133
Drug Name:	micacocidin A
Molecular Formula:	C28H41N3O4S3
Canonical SMILES:	CCCCCc1cccc(c1C1=NC(CS1)C1SCC(N1C)C(CC(C1=NC(CS1)(C)C(=O)[O-])(C)C)O)[O-]
Standard InCHI:	InChI=1S/C28H41N3O4S3/c1-6-7-8-10-17-11-9-12-20(32)22(17)23-29-18(14-36-23)24-31(5)19(15-37-24)21(33)13-27(2,3)25-30-28(4,16-38-25)26(34)35/h9,11-12,18-19,21,24,32-33H,6-8,10,13-16H2,1-5H3,(H,34,35)/p-2
Standard InCHIKey:	MAEGEQRXHLMEMC-UHFFFAOYSA-L
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7133

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	118
0.1-0.2	860
0.2-0.3	2853
0.3-0.4	9686
0.4-0.5	11910
0.5-0.6	5177
0.6-0.7	274
0.7-0.8	10
0.8-0.85	2
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	0.8452	NPC83790
Intermediate Similarity	0.8452	NPC128237
Intermediate Similarity	0.7514	NPC4910
Intermediate Similarity	0.7514	NPC329731
Intermediate Similarity	0.7366	NPC59827
Intermediate Similarity	0.7366	NPC184933
Intermediate Similarity	0.7249	NPC477527
Intermediate Similarity	0.7204	NPC477526
Intermediate Similarity	0.7143	NPC86966
Intermediate Similarity	0.7078	NPC112823
Intermediate Similarity	0.7056	NPC318930
Intermediate Similarity	0.7056	NPC317362
Remote Similarity	0.6905	NPC266741
Remote Similarity	0.6904	NPC246303
Remote Similarity	0.6868	NPC326407
Remote Similarity	0.6868	NPC317725
Remote Similarity	0.6864	NPC81026
Remote Similarity	0.6815	NPC324702
Remote Similarity	0.6761	NPC323336
Remote Similarity	0.6761	NPC326349
Remote Similarity	0.6744	NPC476444
Remote Similarity	0.674	NPC315388
Remote Similarity	0.6724	NPC262166
Remote Similarity	0.6706	NPC471680
Remote Similarity	0.6705	NPC473491
Remote Similarity	0.6686	NPC39431
Remote Similarity	0.6686	NPC468984
Remote Similarity	0.6667	NPC63931
Remote Similarity	0.6667	NPC474862
Remote Similarity	0.6667	NPC472923
Remote Similarity	0.6648	NPC476268
Remote Similarity	0.6647	NPC283783
Remote Similarity	0.6627	NPC476989
Remote Similarity	0.6607	NPC89489
Remote Similarity	0.6596	NPC477637
Remote Similarity	0.6568	NPC322526
Remote Similarity	0.6554	NPC244509
Remote Similarity	0.6534	NPC261934
Remote Similarity	0.6534	NPC5194
Remote Similarity	0.6532	NPC16188
Remote Similarity	0.6529	NPC197921
Remote Similarity	0.6524	NPC296712
Remote Similarity	0.6522	NPC475123
Remote Similarity	0.6522	NPC475204
Remote Similarity	0.6509	NPC473052
Remote Similarity	0.6509	NPC473055
Remote Similarity	0.6506	NPC246079
Remote Similarity	0.6505	NPC158277
Remote Similarity	0.6505	NPC26108
Remote Similarity	0.6503	NPC302597
Remote Similarity	0.6491	NPC91953
Remote Similarity	0.6486	NPC89831
Remote Similarity	0.6486	NPC328494
Remote Similarity	0.6485	NPC300315
Remote Similarity	0.648	NPC477638
Remote Similarity	0.648	NPC477632
Remote Similarity	0.6471	NPC471201
Remote Similarity	0.6467	NPC328070
Remote Similarity	0.6463	NPC476353
Remote Similarity	0.6452	NPC137627
Remote Similarity	0.645	NPC6570
Remote Similarity	0.6444	NPC244336
Remote Similarity	0.6441	NPC202198
Remote Similarity	0.6441	NPC56685
Remote Similarity	0.6437	NPC475578
Remote Similarity	0.6433	NPC150712
Remote Similarity	0.6422	NPC478005
Remote Similarity	0.6417	NPC471165
Remote Similarity	0.6416	NPC322878
Remote Similarity	0.6415	NPC478008
Remote Similarity	0.6413	NPC209463
Remote Similarity	0.6412	NPC313694
Remote Similarity	0.6412	NPC242159
Remote Similarity	0.6404	NPC275839
Remote Similarity	0.6404	NPC68967
Remote Similarity	0.6402	NPC475421
Remote Similarity	0.6395	NPC469360
Remote Similarity	0.639	NPC14877
Remote Similarity	0.639	NPC475350
Remote Similarity	0.639	NPC145178
Remote Similarity	0.6387	NPC470112
Remote Similarity	0.6387	NPC167763
Remote Similarity	0.6387	NPC470903
Remote Similarity	0.6387	NPC163674
Remote Similarity	0.6386	NPC478147
Remote Similarity	0.6384	NPC233702
Remote Similarity	0.6378	NPC186617
Remote Similarity	0.6378	NPC477631
Remote Similarity	0.6369	NPC244866
Remote Similarity	0.6368	NPC153554
Remote Similarity	0.6364	NPC13470
Remote Similarity	0.6364	NPC476757
Remote Similarity	0.6359	NPC477636
Remote Similarity	0.6358	NPC204546
Remote Similarity	0.6358	NPC252878
Remote Similarity	0.6344	NPC471568
Remote Similarity	0.6344	NPC473693
Remote Similarity	0.6343	NPC328824
Remote Similarity	0.6331	NPC132847
Remote Similarity	0.6331	NPC90693
Remote Similarity	0.6331	NPC64897
Remote Similarity	0.633	NPC476227
Remote Similarity	0.633	NPC136797
Remote Similarity	0.6325	NPC477839
Remote Similarity	0.6324	NPC294516
Remote Similarity	0.6324	NPC473502
Remote Similarity	0.6324	NPC107938
Remote Similarity	0.6322	NPC473922
Remote Similarity	0.6321	NPC478007
Remote Similarity	0.6319	NPC46427
Remote Similarity	0.631	NPC326966
Remote Similarity	0.6307	NPC105717
Remote Similarity	0.6301	NPC161069
Remote Similarity	0.6301	NPC251439
Remote Similarity	0.6298	NPC251036
Remote Similarity	0.6298	NPC217801
Remote Similarity	0.6296	NPC202521
Remote Similarity	0.629	NPC280022
Remote Similarity	0.6286	NPC297322
Remote Similarity	0.6284	NPC241794
Remote Similarity	0.6284	NPC156348
Remote Similarity	0.6283	NPC39822
Remote Similarity	0.6283	NPC474470
Remote Similarity	0.6282	NPC227553
Remote Similarity	0.6281	NPC329295
Remote Similarity	0.6278	NPC256689
Remote Similarity	0.6278	NPC473580
Remote Similarity	0.6278	NPC123011
Remote Similarity	0.6273	NPC319950
Remote Similarity	0.627	NPC61004
Remote Similarity	0.627	NPC254700
Remote Similarity	0.6264	NPC476978
Remote Similarity	0.6257	NPC196091
Remote Similarity	0.6257	NPC46009
Remote Similarity	0.6257	NPC40234
Remote Similarity	0.625	NPC470824
Remote Similarity	0.625	NPC145113
Remote Similarity	0.6243	NPC279871
Remote Similarity	0.6243	NPC239770
Remote Similarity	0.6243	NPC473354
Remote Similarity	0.6242	NPC472414
Remote Similarity	0.6242	NPC171372
Remote Similarity	0.6237	NPC299806
Remote Similarity	0.6236	NPC7817
Remote Similarity	0.6236	NPC475168
Remote Similarity	0.6236	NPC324081
Remote Similarity	0.6235	NPC476990
Remote Similarity	0.6235	NPC190663
Remote Similarity	0.623	NPC475544
Remote Similarity	0.6229	NPC106183
Remote Similarity	0.6229	NPC315266
Remote Similarity	0.6229	NPC5620
Remote Similarity	0.6228	NPC469666
Remote Similarity	0.6226	NPC317254
Remote Similarity	0.6223	NPC230611
Remote Similarity	0.622	NPC6975
Remote Similarity	0.6215	NPC189908
Remote Similarity	0.6213	NPC45191
Remote Similarity	0.6213	NPC42423
Remote Similarity	0.6203	NPC24990
Remote Similarity	0.62	NPC477639
Remote Similarity	0.6193	NPC209865
Remote Similarity	0.6193	NPC174629
Remote Similarity	0.6193	NPC314358
Remote Similarity	0.619	NPC306804
Remote Similarity	0.619	NPC273755
Remote Similarity	0.619	NPC325651
Remote Similarity	0.619	NPC248670
Remote Similarity	0.6186	NPC302235
Remote Similarity	0.6183	NPC15506
Remote Similarity	0.6182	NPC307020
Remote Similarity	0.6176	NPC470392
Remote Similarity	0.6176	NPC287401
Remote Similarity	0.6171	NPC315283
Remote Similarity	0.6171	NPC314388
Remote Similarity	0.6167	NPC286551
Remote Similarity	0.6166	NPC476321
Remote Similarity	0.6163	NPC471265
Remote Similarity	0.6163	NPC6913
Remote Similarity	0.6163	NPC471264
Remote Similarity	0.6159	NPC27581
Remote Similarity	0.6159	NPC160493
Remote Similarity	0.6159	NPC142577
Remote Similarity	0.6158	NPC473402
Remote Similarity	0.6158	NPC159767
Remote Similarity	0.6158	NPC155506
Remote Similarity	0.6158	NPC225648
Remote Similarity	0.6158	NPC329761
Remote Similarity	0.6158	NPC138775
Remote Similarity	0.615	NPC141957
Remote Similarity	0.615	NPC218614
Remote Similarity	0.6149	NPC263493
Remote Similarity	0.6149	NPC269398
Remote Similarity	0.6146	NPC194671
Remote Similarity	0.6146	NPC269750
Remote Similarity	0.6141	NPC235460
Remote Similarity	0.6141	NPC469243
Remote Similarity	0.6138	NPC252960
Remote Similarity	0.6136	NPC316008
Remote Similarity	0.6136	NPC313867

Drug Structure

NPD7133 OpenBabel08211711362D 39 42 0 0 1 0 0 0 0 0999 V2000 10.7117 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -1.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2117 -2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2117 -2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7117 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7117 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -3.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -4.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 -2.5511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9865 -3.1270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7117 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -2.9190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2117 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -2.9578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7172 -1.5729 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 2.7297 -2.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 0.2636 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3393 -3.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 2.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 2.0962 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1184 -2.3820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -3.9360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -3.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 11 17 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 28 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 36 1 0 0 0 0 24 31 1 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 25 38 1 0 0 0 0 26 28 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 28 30 1 0 0 0 0 33 39 1 0 0 0 0 M CHG 2 32 -1 35 -1 M END $$$$

External Identifiers

TTD	DIB000013
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	577.21
ALogP	0.0693
MLogP	3.44
XLogP	4.741
HDA	6
HBD	1
Rotatable Bonds	19
TPSA	187.28
RO5 Violation	1