NPASS drugs

Drug Information

Drug ID:	NPD6093
Drug Name:	B-956
Molecular Formula:	C24H36N2O3S2
Canonical SMILES:	CSCC[C@@H](C(=O)O)N=C([C@@H](Cc1ccccc1)/C=C[C@H](C(C)C)/C=C/[C@H](CS)N)O
Standard InCHI:	InChI=1S/C24H36N2O3S2/c1-17(2)19(11-12-21(25)16-30)9-10-20(15-18-7-5-4-6-8-18)23(27)26-22(24(28)29)13-14-31-3/h4-12,17,19-22,30H,13-16,25H2,1-3H3,(H,26,27)(H,28,29)/b10-9-,12-11+/t19-,20+,21+,22-/m0/s1
Standard InCHIKey:	IPRQDTJTDYDPBX-PYDLNCBZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6093

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	69
0.1-0.2	579
0.2-0.3	2339
0.3-0.4	13230
0.4-0.5	12405
0.5-0.6	1920
0.6-0.7	307
0.7-0.8	39
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	0.8246	NPC327481
Intermediate Similarity	0.8136	NPC474584
Intermediate Similarity	0.7815	NPC319579
Intermediate Similarity	0.7672	NPC164859
Intermediate Similarity	0.7603	NPC329011
Intermediate Similarity	0.76	NPC314992
Intermediate Similarity	0.7581	NPC2265
Intermediate Similarity	0.75	NPC197470
Intermediate Similarity	0.7477	NPC258627
Intermediate Similarity	0.7464	NPC468984
Intermediate Similarity	0.7455	NPC325441
Intermediate Similarity	0.7414	NPC12730
Intermediate Similarity	0.7381	NPC254088
Intermediate Similarity	0.7323	NPC310467
Intermediate Similarity	0.7308	NPC35996
Intermediate Similarity	0.7304	NPC25565
Intermediate Similarity	0.7273	NPC477937
Intermediate Similarity	0.7244	NPC169328
Intermediate Similarity	0.7241	NPC293628
Intermediate Similarity	0.7241	NPC324569
Intermediate Similarity	0.7241	NPC10781
Intermediate Similarity	0.7241	NPC473501
Intermediate Similarity	0.7241	NPC475439
Intermediate Similarity	0.7241	NPC122493
Intermediate Similarity	0.7239	NPC300315
Intermediate Similarity	0.7188	NPC237420
Intermediate Similarity	0.7154	NPC71684
Intermediate Similarity	0.7132	NPC326966
Intermediate Similarity	0.712	NPC273814
Intermediate Similarity	0.7107	NPC67043
Intermediate Similarity	0.7077	NPC478015
Intermediate Similarity	0.7077	NPC478014
Intermediate Similarity	0.7077	NPC190663
Intermediate Similarity	0.7077	NPC476183
Intermediate Similarity	0.7077	NPC478016
Intermediate Similarity	0.7069	NPC161972
Intermediate Similarity	0.7069	NPC303045
Intermediate Similarity	0.7034	NPC13470
Intermediate Similarity	0.7023	NPC476281
Intermediate Similarity	0.7023	NPC476184
Intermediate Similarity	0.7	NPC318154
Remote Similarity	0.6993	NPC322878
Remote Similarity	0.697	NPC160493
Remote Similarity	0.6947	NPC45777
Remote Similarity	0.6947	NPC477061
Remote Similarity	0.6947	NPC80150
Remote Similarity	0.6942	NPC471317
Remote Similarity	0.694	NPC47667
Remote Similarity	0.6917	NPC476278
Remote Similarity	0.6911	NPC274089
Remote Similarity	0.6911	NPC191215
Remote Similarity	0.6899	NPC470544
Remote Similarity	0.6885	NPC113326
Remote Similarity	0.6885	NPC88267
Remote Similarity	0.6885	NPC224610
Remote Similarity	0.6885	NPC194390
Remote Similarity	0.6884	NPC246913
Remote Similarity	0.687	NPC74936
Remote Similarity	0.687	NPC159178
Remote Similarity	0.687	NPC172128
Remote Similarity	0.687	NPC78041
Remote Similarity	0.687	NPC121872
Remote Similarity	0.687	NPC209764
Remote Similarity	0.687	NPC471307
Remote Similarity	0.687	NPC141139
Remote Similarity	0.6866	NPC476260
Remote Similarity	0.6866	NPC476241
Remote Similarity	0.6864	NPC3371
Remote Similarity	0.6861	NPC325651
Remote Similarity	0.6857	NPC314835
Remote Similarity	0.6849	NPC105717
Remote Similarity	0.6846	NPC470545
Remote Similarity	0.6815	NPC476179
Remote Similarity	0.6815	NPC101719
Remote Similarity	0.6815	NPC476125
Remote Similarity	0.681	NPC226438
Remote Similarity	0.6807	NPC311242
Remote Similarity	0.6803	NPC202613
Remote Similarity	0.6797	NPC35850
Remote Similarity	0.6797	NPC276949
Remote Similarity	0.6794	NPC470546
Remote Similarity	0.6783	NPC470877
Remote Similarity	0.678	NPC58674
Remote Similarity	0.6761	NPC132636
Remote Similarity	0.6752	NPC323164
Remote Similarity	0.6744	NPC33742
Remote Similarity	0.6742	NPC283760
Remote Similarity	0.6741	NPC22746
Remote Similarity	0.6741	NPC222466
Remote Similarity	0.6716	NPC27581
Remote Similarity	0.6695	NPC471309
Remote Similarity	0.6691	NPC4974
Remote Similarity	0.6667	NPC296712
Remote Similarity	0.6667	NPC197921
Remote Similarity	0.6667	NPC286551
Remote Similarity	0.6643	NPC477557
Remote Similarity	0.6643	NPC89489
Remote Similarity	0.6642	NPC324702
Remote Similarity	0.6641	NPC239357
Remote Similarity	0.6621	NPC91953
Remote Similarity	0.6619	NPC478147
Remote Similarity	0.6612	NPC322598
Remote Similarity	0.6609	NPC322387
Remote Similarity	0.66	NPC300443
Remote Similarity	0.6593	NPC474862
Remote Similarity	0.6581	NPC70940
Remote Similarity	0.6581	NPC86670
Remote Similarity	0.6581	NPC274455
Remote Similarity	0.6581	NPC316108
Remote Similarity	0.6577	NPC192623
Remote Similarity	0.6565	NPC235421
Remote Similarity	0.6565	NPC188010
Remote Similarity	0.6562	NPC323007
Remote Similarity	0.6554	NPC83790
Remote Similarity	0.6554	NPC128237
Remote Similarity	0.6554	NPC311658
Remote Similarity	0.6549	NPC44830
Remote Similarity	0.6544	NPC6975
Remote Similarity	0.6531	NPC315266
Remote Similarity	0.6531	NPC471680
Remote Similarity	0.6525	NPC246079
Remote Similarity	0.6519	NPC202521
Remote Similarity	0.6507	NPC469360
Remote Similarity	0.6493	NPC319950
Remote Similarity	0.6486	NPC314114
Remote Similarity	0.6479	NPC244866
Remote Similarity	0.6466	NPC471638
Remote Similarity	0.6458	NPC127741
Remote Similarity	0.6458	NPC6570
Remote Similarity	0.6444	NPC476990
Remote Similarity	0.6444	NPC200964
Remote Similarity	0.6439	NPC317254
Remote Similarity	0.6434	NPC313981
Remote Similarity	0.6429	NPC476198
Remote Similarity	0.6429	NPC111428
Remote Similarity	0.6414	NPC287358
Remote Similarity	0.6406	NPC114741
Remote Similarity	0.6406	NPC182549
Remote Similarity	0.6393	NPC33168
Remote Similarity	0.6391	NPC281686
Remote Similarity	0.6391	NPC188867
Remote Similarity	0.6391	NPC106551
Remote Similarity	0.6387	NPC326349
Remote Similarity	0.6387	NPC245259
Remote Similarity	0.6387	NPC323336
Remote Similarity	0.6375	NPC315388
Remote Similarity	0.637	NPC48202
Remote Similarity	0.6364	NPC471318
Remote Similarity	0.6357	NPC199738
Remote Similarity	0.6357	NPC319766
Remote Similarity	0.6357	NPC210950
Remote Similarity	0.635	NPC252878
Remote Similarity	0.6346	NPC24617
Remote Similarity	0.6345	NPC471265
Remote Similarity	0.6345	NPC68865
Remote Similarity	0.6345	NPC471264
Remote Similarity	0.6331	NPC472414
Remote Similarity	0.6327	NPC263493
Remote Similarity	0.6327	NPC269398
Remote Similarity	0.6316	NPC475168
Remote Similarity	0.6316	NPC14326
Remote Similarity	0.6316	NPC7817
Remote Similarity	0.6312	NPC473322
Remote Similarity	0.6312	NPC311753
Remote Similarity	0.6308	NPC474149
Remote Similarity	0.6306	NPC114806
Remote Similarity	0.6304	NPC46427
Remote Similarity	0.6304	NPC472415
Remote Similarity	0.6299	NPC211551
Remote Similarity	0.6293	NPC3210
Remote Similarity	0.6284	NPC139326
Remote Similarity	0.6284	NPC161069
Remote Similarity	0.6283	NPC127343
Remote Similarity	0.6277	NPC86966
Remote Similarity	0.6271	NPC12429
Remote Similarity	0.6271	NPC329064
Remote Similarity	0.627	NPC471310
Remote Similarity	0.6265	NPC153554
Remote Similarity	0.6261	NPC270507
Remote Similarity	0.6261	NPC285773
Remote Similarity	0.626	NPC477767
Remote Similarity	0.6259	NPC476259
Remote Similarity	0.6259	NPC473938
Remote Similarity	0.6259	NPC239762
Remote Similarity	0.6259	NPC163392
Remote Similarity	0.6258	NPC473580
Remote Similarity	0.6258	NPC469903
Remote Similarity	0.625	NPC2501
Remote Similarity	0.625	NPC239697
Remote Similarity	0.625	NPC86987
Remote Similarity	0.625	NPC283783
Remote Similarity	0.6242	NPC476978
Remote Similarity	0.6241	NPC118202
Remote Similarity	0.6241	NPC476353
Remote Similarity	0.624	NPC264728
Remote Similarity	0.624	NPC469457
Remote Similarity	0.6234	NPC473341
Remote Similarity	0.6232	NPC84281
Remote Similarity	0.6232	NPC291027
Remote Similarity	0.6232	NPC169485

Drug Structure

NPD6093 OpenBabel08211708292D 36 36 0 0 1 0 0 0 0 0999 V2000 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 19 9 1 6 0 0 0 20 10 1 6 0 0 0 20 23 1 0 0 0 0 21 12 1 1 0 0 0 21 25 1 0 0 0 0 22 13 1 1 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 3 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013981
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	464.22
ALogP	1.311
MLogP	3.33
XLogP	5.382
HDA	5
HBD	3
Rotatable Bonds	21
TPSA	160.01
RO5 Violation	2