NPASS drugs

Drug Information

Drug ID:	NPD7505
Drug Name:	thiomarinols, Sankyo
Molecular Formula:	C30H44N2O9S2
Canonical SMILES:	O=C(/C=C(/[C@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C/C=C/[C@H]([C@@H](O)C)C)O)C)OCCCCCCCC(=Nc1c(O)nc2c1ssc2)O
Standard InCHI:	InChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1
Standard InCHIKey:	JIEMCPGFAXNCQW-XVYZEKPJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7505

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	59
0.1-0.2	382
0.2-0.3	1637
0.3-0.4	12863
0.4-0.5	11662
0.5-0.6	4022
0.6-0.7	260
0.7-0.8	5
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	0.7213	NPC268327
Intermediate Similarity	0.7213	NPC273215
Intermediate Similarity	0.7213	NPC295444
Intermediate Similarity	0.7213	NPC279383
Intermediate Similarity	0.7016	NPC475988
Remote Similarity	0.6992	NPC29501
Remote Similarity	0.6967	NPC474891
Remote Similarity	0.6911	NPC122926
Remote Similarity	0.6911	NPC113012
Remote Similarity	0.6897	NPC175614
Remote Similarity	0.6885	NPC287572
Remote Similarity	0.6885	NPC471636
Remote Similarity	0.681	NPC205546
Remote Similarity	0.681	NPC233273
Remote Similarity	0.681	NPC50902
Remote Similarity	0.681	NPC189764
Remote Similarity	0.6807	NPC474873
Remote Similarity	0.6721	NPC154601
Remote Similarity	0.6721	NPC135216
Remote Similarity	0.6721	NPC101106
Remote Similarity	0.6719	NPC271621
Remote Similarity	0.6719	NPC59751
Remote Similarity	0.6719	NPC27413
Remote Similarity	0.6716	NPC477793
Remote Similarity	0.6716	NPC329919
Remote Similarity	0.6696	NPC311163
Remote Similarity	0.6692	NPC473808
Remote Similarity	0.6641	NPC477554
Remote Similarity	0.6641	NPC315652
Remote Similarity	0.6641	NPC7905
Remote Similarity	0.6613	NPC474969
Remote Similarity	0.6613	NPC476034
Remote Similarity	0.6609	NPC177668
Remote Similarity	0.6589	NPC477553
Remote Similarity	0.6589	NPC476190
Remote Similarity	0.6589	NPC316325
Remote Similarity	0.6555	NPC4834
Remote Similarity	0.6555	NPC475332
Remote Similarity	0.6545	NPC474894
Remote Similarity	0.6538	NPC477555
Remote Similarity	0.6532	NPC251330
Remote Similarity	0.6532	NPC250187
Remote Similarity	0.6522	NPC133450
Remote Similarity	0.6515	NPC315915
Remote Similarity	0.6508	NPC127578
Remote Similarity	0.65	NPC475653
Remote Similarity	0.6484	NPC5485
Remote Similarity	0.6471	NPC173329
Remote Similarity	0.6471	NPC288350
Remote Similarity	0.6466	NPC477866
Remote Similarity	0.6466	NPC3952
Remote Similarity	0.6466	NPC477865
Remote Similarity	0.646	NPC471494
Remote Similarity	0.6452	NPC472615
Remote Similarity	0.6452	NPC271269
Remote Similarity	0.6441	NPC256368
Remote Similarity	0.6429	NPC44261
Remote Similarity	0.6429	NPC133625
Remote Similarity	0.6429	NPC474809
Remote Similarity	0.6429	NPC329305
Remote Similarity	0.6417	NPC120299
Remote Similarity	0.6396	NPC315731
Remote Similarity	0.6393	NPC175531
Remote Similarity	0.6371	NPC472616
Remote Similarity	0.637	NPC469494
Remote Similarity	0.6364	NPC203627
Remote Similarity	0.6364	NPC471537
Remote Similarity	0.6364	NPC65700
Remote Similarity	0.6356	NPC238090
Remote Similarity	0.6356	NPC472195
Remote Similarity	0.6356	NPC472196
Remote Similarity	0.6356	NPC53555
Remote Similarity	0.6341	NPC473596
Remote Similarity	0.6336	NPC475642
Remote Similarity	0.6333	NPC255410
Remote Similarity	0.6325	NPC473448
Remote Similarity	0.6308	NPC471645
Remote Similarity	0.6303	NPC159698
Remote Similarity	0.6293	NPC260343
Remote Similarity	0.6288	NPC315974
Remote Similarity	0.6288	NPC296361
Remote Similarity	0.6281	NPC2666
Remote Similarity	0.6281	NPC52820
Remote Similarity	0.6279	NPC476269
Remote Similarity	0.6277	NPC473249
Remote Similarity	0.6271	NPC472264
Remote Similarity	0.627	NPC472263
Remote Similarity	0.627	NPC108682
Remote Similarity	0.627	NPC469957
Remote Similarity	0.627	NPC469959
Remote Similarity	0.6269	NPC156379
Remote Similarity	0.6269	NPC475383
Remote Similarity	0.6261	NPC61527
Remote Similarity	0.626	NPC172197
Remote Similarity	0.626	NPC274293
Remote Similarity	0.625	NPC184208
Remote Similarity	0.625	NPC112868
Remote Similarity	0.625	NPC475944
Remote Similarity	0.625	NPC8538
Remote Similarity	0.625	NPC300710
Remote Similarity	0.6228	NPC475706
Remote Similarity	0.6218	NPC59646
Remote Similarity	0.6218	NPC109406
Remote Similarity	0.621	NPC474244
Remote Similarity	0.621	NPC469598
Remote Similarity	0.6207	NPC199382
Remote Similarity	0.6207	NPC45409
Remote Similarity	0.6207	NPC316138
Remote Similarity	0.6207	NPC313658
Remote Similarity	0.6204	NPC315843
Remote Similarity	0.6204	NPC107654
Remote Similarity	0.6198	NPC45313
Remote Similarity	0.6198	NPC183449
Remote Similarity	0.6198	NPC472995
Remote Similarity	0.6198	NPC473333
Remote Similarity	0.6198	NPC197294
Remote Similarity	0.6198	NPC473153
Remote Similarity	0.6198	NPC475503
Remote Similarity	0.6198	NPC8098
Remote Similarity	0.6195	NPC477390
Remote Similarity	0.6195	NPC477385
Remote Similarity	0.619	NPC82251
Remote Similarity	0.619	NPC93026
Remote Similarity	0.619	NPC472751
Remote Similarity	0.619	NPC472749
Remote Similarity	0.619	NPC265502
Remote Similarity	0.619	NPC469960
Remote Similarity	0.619	NPC29389
Remote Similarity	0.619	NPC239961
Remote Similarity	0.619	NPC315070
Remote Similarity	0.6186	NPC3436
Remote Similarity	0.6179	NPC475053
Remote Similarity	0.6179	NPC38855
Remote Similarity	0.6174	NPC11804
Remote Similarity	0.6172	NPC133729
Remote Similarity	0.617	NPC314361
Remote Similarity	0.6167	NPC469491
Remote Similarity	0.6167	NPC470521
Remote Similarity	0.6167	NPC473314
Remote Similarity	0.6148	NPC469515
Remote Similarity	0.6148	NPC471490
Remote Similarity	0.6148	NPC40812
Remote Similarity	0.6134	NPC470520
Remote Similarity	0.6134	NPC32494
Remote Similarity	0.6134	NPC471324
Remote Similarity	0.6134	NPC476084
Remote Similarity	0.6134	NPC476075
Remote Similarity	0.6134	NPC158061
Remote Similarity	0.6134	NPC206679
Remote Similarity	0.6134	NPC114172
Remote Similarity	0.6134	NPC175842
Remote Similarity	0.6129	NPC471637
Remote Similarity	0.6129	NPC57586
Remote Similarity	0.6129	NPC2313
Remote Similarity	0.6129	NPC475655
Remote Similarity	0.6129	NPC154132
Remote Similarity	0.6129	NPC198992
Remote Similarity	0.6129	NPC475157
Remote Similarity	0.6126	NPC474816
Remote Similarity	0.6126	NPC209135
Remote Similarity	0.6124	NPC476290
Remote Similarity	0.6121	NPC477387
Remote Similarity	0.6121	NPC208473
Remote Similarity	0.6121	NPC469483
Remote Similarity	0.6121	NPC477389
Remote Similarity	0.6119	NPC241050
Remote Similarity	0.6116	NPC220221
Remote Similarity	0.6116	NPC471492
Remote Similarity	0.6116	NPC36954
Remote Similarity	0.6116	NPC272050
Remote Similarity	0.6111	NPC469604
Remote Similarity	0.6111	NPC472748
Remote Similarity	0.6111	NPC74035
Remote Similarity	0.6111	NPC246209
Remote Similarity	0.6102	NPC225283
Remote Similarity	0.6102	NPC212598
Remote Similarity	0.6091	NPC301525
Remote Similarity	0.6091	NPC469880
Remote Similarity	0.609	NPC201968
Remote Similarity	0.6087	NPC78673
Remote Similarity	0.6087	NPC186155
Remote Similarity	0.6087	NPC160517
Remote Similarity	0.6087	NPC161670
Remote Similarity	0.6083	NPC162615
Remote Similarity	0.6083	NPC156553
Remote Similarity	0.6083	NPC159092
Remote Similarity	0.6083	NPC471483
Remote Similarity	0.6083	NPC205034
Remote Similarity	0.6083	NPC475098
Remote Similarity	0.6083	NPC152778
Remote Similarity	0.6083	NPC189651
Remote Similarity	0.608	NPC11956
Remote Similarity	0.608	NPC473289
Remote Similarity	0.6077	NPC170375
Remote Similarity	0.6077	NPC323007
Remote Similarity	0.6075	NPC4299
Remote Similarity	0.6075	NPC329904
Remote Similarity	0.6075	NPC473361
Remote Similarity	0.6071	NPC139712
Remote Similarity	0.6071	NPC1180

Drug Structure

NPD7505 OpenBabel08211712022D 49 51 0 0 1 0 0 0 0 0999 V2000 0.3180 9.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 9.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -3.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 -2.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -5.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -2.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 7.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 7.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 6.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -5.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 8.7182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1647 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 8.5103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0932 5.3298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7281 -6.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -7.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -7.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 2.4767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7624 4.5867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4533 3.6356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5248 3.4277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7336 -6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 -8.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -7.8577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -7.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 7.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -7.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 1.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 4.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 2.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 4.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -5.2969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -5.7969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 7.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -6.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 3.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 5.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 3.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 12 22 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 42 1 0 0 0 0 17 1 1 1 0 0 0 17 19 1 0 0 0 0 19 3 1 6 0 0 0 19 33 1 0 0 0 0 20 11 1 1 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 21 31 1 0 0 0 0 22 32 2 3 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 23 40 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 25 18 1 6 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 6 0 0 0 27 28 1 0 0 0 0 27 38 1 6 0 0 0 28 25 1 1 0 0 0 28 41 1 0 0 0 0 29 43 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 38 48 1 0 0 0 0 39 49 1 0 0 0 0 42 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011442
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	640.25
ALogP	-2.4119
MLogP	3.33
XLogP	2.945
HDA	11
HBD	6
Rotatable Bonds	26
TPSA	232.23
RO5 Violation	3