NPASS drugs

Drug Information

Drug ID:	NPD6401
Drug Name:
Molecular Formula:	C25H36O5S
Canonical SMILES:	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CS
Standard InCHI:	InChI=1S/C25H36O5S/c1-4-5-21(29)30-25(20(28)14-31)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,31H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
Standard InCHIKey:	HOAKOHHSHOCDLI-TUFAYURCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6401

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	145
0.1-0.2	833
0.2-0.3	3520
0.3-0.4	7331
0.4-0.5	8501
0.5-0.6	4370
0.6-0.7	4278
0.7-0.8	1807
0.8-0.85	100
0.85-0.9	4
0.9-0.95	1
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	0.9048	NPC44063
High Similarity	0.8879	NPC2766
High Similarity	0.8641	NPC18509
High Similarity	0.8545	NPC43775
High Similarity	0.8505	NPC235889
Intermediate Similarity	0.8491	NPC22388
Intermediate Similarity	0.8476	NPC144956
Intermediate Similarity	0.8468	NPC71348
Intermediate Similarity	0.844	NPC94529
Intermediate Similarity	0.8426	NPC181265
Intermediate Similarity	0.8407	NPC270958
Intermediate Similarity	0.8393	NPC202889
Intermediate Similarity	0.8365	NPC96859
Intermediate Similarity	0.8365	NPC305483
Intermediate Similarity	0.8365	NPC328162
Intermediate Similarity	0.8333	NPC29705
Intermediate Similarity	0.8333	NPC185936
Intermediate Similarity	0.8333	NPC168027
Intermediate Similarity	0.8333	NPC137657
Intermediate Similarity	0.8318	NPC308726
Intermediate Similarity	0.8318	NPC119601
Intermediate Similarity	0.8288	NPC197428
Intermediate Similarity	0.8269	NPC470016
Intermediate Similarity	0.8269	NPC469599
Intermediate Similarity	0.8269	NPC317586
Intermediate Similarity	0.8261	NPC118638
Intermediate Similarity	0.8257	NPC196528
Intermediate Similarity	0.8257	NPC278628
Intermediate Similarity	0.8257	NPC231530
Intermediate Similarity	0.8252	NPC109414
Intermediate Similarity	0.8252	NPC470376
Intermediate Similarity	0.8252	NPC470375
Intermediate Similarity	0.8241	NPC140723
Intermediate Similarity	0.823	NPC194100
Intermediate Similarity	0.823	NPC962
Intermediate Similarity	0.823	NPC250109
Intermediate Similarity	0.8224	NPC163372
Intermediate Similarity	0.8224	NPC302537
Intermediate Similarity	0.8214	NPC231589
Intermediate Similarity	0.8214	NPC118860
Intermediate Similarity	0.8214	NPC214797
Intermediate Similarity	0.8208	NPC477854
Intermediate Similarity	0.8198	NPC241927
Intermediate Similarity	0.8198	NPC258543
Intermediate Similarity	0.8182	NPC220974
Intermediate Similarity	0.8182	NPC475294
Intermediate Similarity	0.8174	NPC471854
Intermediate Similarity	0.8173	NPC166906
Intermediate Similarity	0.8173	NPC111015
Intermediate Similarity	0.8155	NPC154101
Intermediate Similarity	0.8148	NPC308351
Intermediate Similarity	0.8148	NPC271266
Intermediate Similarity	0.8148	NPC473928
Intermediate Similarity	0.8148	NPC136289
Intermediate Similarity	0.8142	NPC475524
Intermediate Similarity	0.8142	NPC170487
Intermediate Similarity	0.8142	NPC280782
Intermediate Similarity	0.8142	NPC100267
Intermediate Similarity	0.8137	NPC305039
Intermediate Similarity	0.8131	NPC15390
Intermediate Similarity	0.8131	NPC476274
Intermediate Similarity	0.8131	NPC472972
Intermediate Similarity	0.812	NPC109973
Intermediate Similarity	0.8113	NPC43747
Intermediate Similarity	0.8103	NPC257457
Intermediate Similarity	0.8103	NPC311554
Intermediate Similarity	0.8095	NPC477438
Intermediate Similarity	0.8095	NPC184848
Intermediate Similarity	0.8095	NPC69548
Intermediate Similarity	0.8095	NPC477437
Intermediate Similarity	0.8091	NPC475571
Intermediate Similarity	0.8087	NPC266728
Intermediate Similarity	0.8087	NPC49492
Intermediate Similarity	0.8077	NPC477435
Intermediate Similarity	0.8077	NPC477436
Intermediate Similarity	0.8077	NPC475255
Intermediate Similarity	0.8073	NPC33973
Intermediate Similarity	0.8073	NPC70967
Intermediate Similarity	0.8073	NPC236390
Intermediate Similarity	0.807	NPC52634
Intermediate Similarity	0.8058	NPC471896
Intermediate Similarity	0.8056	NPC476240
Intermediate Similarity	0.8056	NPC476223
Intermediate Similarity	0.8056	NPC81530
Intermediate Similarity	0.8056	NPC474327
Intermediate Similarity	0.8056	NPC224720
Intermediate Similarity	0.8039	NPC328539
Intermediate Similarity	0.8037	NPC477813
Intermediate Similarity	0.8037	NPC176845
Intermediate Similarity	0.8037	NPC114274
Intermediate Similarity	0.8036	NPC304495
Intermediate Similarity	0.8019	NPC192428
Intermediate Similarity	0.8019	NPC477853
Intermediate Similarity	0.8019	NPC173272
Intermediate Similarity	0.8019	NPC49371
Intermediate Similarity	0.8019	NPC95565
Intermediate Similarity	0.8	NPC135854
Intermediate Similarity	0.8	NPC2436
Intermediate Similarity	0.8	NPC196485
Intermediate Similarity	0.8	NPC216245
Intermediate Similarity	0.8	NPC245972
Intermediate Similarity	0.8	NPC472227
Intermediate Similarity	0.8	NPC472228
Intermediate Similarity	0.8	NPC470251
Intermediate Similarity	0.8	NPC477439
Intermediate Similarity	0.7983	NPC222688
Intermediate Similarity	0.7982	NPC147180
Intermediate Similarity	0.7982	NPC195290
Intermediate Similarity	0.7982	NPC204450
Intermediate Similarity	0.7982	NPC264634
Intermediate Similarity	0.7982	NPC477915
Intermediate Similarity	0.7981	NPC23434
Intermediate Similarity	0.7963	NPC154072
Intermediate Similarity	0.7963	NPC83709
Intermediate Similarity	0.7963	NPC218383
Intermediate Similarity	0.7963	NPC88198
Intermediate Similarity	0.7963	NPC316964
Intermediate Similarity	0.7961	NPC326627
Intermediate Similarity	0.7961	NPC474245
Intermediate Similarity	0.7961	NPC86319
Intermediate Similarity	0.7961	NPC475921
Intermediate Similarity	0.7961	NPC477943
Intermediate Similarity	0.7961	NPC310010
Intermediate Similarity	0.7961	NPC76879
Intermediate Similarity	0.7961	NPC275740
Intermediate Similarity	0.7961	NPC474704
Intermediate Similarity	0.7944	NPC23680
Intermediate Similarity	0.7944	NPC69385
Intermediate Similarity	0.7944	NPC470834
Intermediate Similarity	0.7944	NPC108078
Intermediate Similarity	0.7944	NPC107243
Intermediate Similarity	0.7944	NPC57416
Intermediate Similarity	0.7944	NPC18319
Intermediate Similarity	0.7944	NPC190554
Intermediate Similarity	0.7941	NPC474684
Intermediate Similarity	0.7941	NPC142361
Intermediate Similarity	0.7931	NPC148458
Intermediate Similarity	0.7928	NPC296945
Intermediate Similarity	0.7928	NPC470267
Intermediate Similarity	0.7928	NPC265127
Intermediate Similarity	0.7928	NPC260268
Intermediate Similarity	0.7928	NPC97202
Intermediate Similarity	0.7928	NPC50692
Intermediate Similarity	0.7928	NPC214264
Intermediate Similarity	0.7928	NPC319077
Intermediate Similarity	0.7928	NPC48733
Intermediate Similarity	0.7928	NPC302607
Intermediate Similarity	0.7928	NPC171137
Intermediate Similarity	0.7928	NPC152695
Intermediate Similarity	0.7928	NPC476027
Intermediate Similarity	0.7928	NPC150531
Intermediate Similarity	0.7928	NPC60681
Intermediate Similarity	0.7928	NPC85829
Intermediate Similarity	0.7928	NPC202167
Intermediate Similarity	0.7928	NPC49958
Intermediate Similarity	0.7925	NPC222845
Intermediate Similarity	0.7925	NPC45324
Intermediate Similarity	0.7925	NPC162001
Intermediate Similarity	0.7925	NPC139570
Intermediate Similarity	0.7925	NPC48330
Intermediate Similarity	0.7925	NPC279974
Intermediate Similarity	0.7913	NPC472926
Intermediate Similarity	0.7909	NPC179208
Intermediate Similarity	0.7909	NPC311612
Intermediate Similarity	0.7909	NPC36321
Intermediate Similarity	0.7909	NPC191892
Intermediate Similarity	0.7909	NPC470839
Intermediate Similarity	0.7909	NPC469985
Intermediate Similarity	0.7905	NPC470224
Intermediate Similarity	0.7905	NPC170220
Intermediate Similarity	0.7905	NPC107674
Intermediate Similarity	0.7905	NPC141497
Intermediate Similarity	0.789	NPC477051
Intermediate Similarity	0.789	NPC477052
Intermediate Similarity	0.789	NPC124211
Intermediate Similarity	0.789	NPC477053
Intermediate Similarity	0.7885	NPC111585
Intermediate Similarity	0.7885	NPC175628
Intermediate Similarity	0.7885	NPC148414
Intermediate Similarity	0.7881	NPC475041
Intermediate Similarity	0.7876	NPC474901
Intermediate Similarity	0.7876	NPC475941
Intermediate Similarity	0.7876	NPC214644
Intermediate Similarity	0.7876	NPC41405
Intermediate Similarity	0.787	NPC222011
Intermediate Similarity	0.787	NPC197386
Intermediate Similarity	0.787	NPC186810
Intermediate Similarity	0.7864	NPC143767
Intermediate Similarity	0.7864	NPC131470
Intermediate Similarity	0.7863	NPC239273
Intermediate Similarity	0.7857	NPC472925
Intermediate Similarity	0.7857	NPC220229
Intermediate Similarity	0.7857	NPC185
Intermediate Similarity	0.7857	NPC475060
Intermediate Similarity	0.7857	NPC83744
Intermediate Similarity	0.7857	NPC3316
Intermediate Similarity	0.7857	NPC144854
Intermediate Similarity	0.785	NPC471039
Intermediate Similarity	0.785	NPC249954
Intermediate Similarity	0.785	NPC328371

Drug Structure

NPD6401 OpenBabel08211709092D 33 36 0 0 1 0 0 0 0 0999 V2000 -3.0239 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 1.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -1.9542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8471 -1.4656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5403 -0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.4652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3874 -1.9537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9575 -3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 1.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 2.2344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 2.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 23 1 0 0 0 0 16 26 2 0 0 0 0 17 7 1 1 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 6 0 0 0 19 22 1 0 0 0 0 19 27 1 6 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 6 0 0 0 23 2 1 6 0 0 0 24 25 1 1 0 0 0 25 20 1 6 0 0 0 25 30 1 0 0 0 0 27 32 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011468
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	448.23
ALogP	0.017
MLogP	3.55
XLogP	2.867
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	119.47
RO5 Violation	0