NPASS drugs

Drug Information

Drug ID:	NPD6928
Drug Name:	PYM-50028
Molecular Formula:	C27H44O3
Canonical SMILES:	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
Standard InCHI:	"InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1"
Standard InCHIKey:	GMBQZIIUCVWOCD-UQHLGXRBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6928

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	97986
0.1-0.2	104887
0.2-0.3	7266
0.3-0.4	813
0.4-0.5	446
0.5-0.6	65
0.6-0.7	68
0.7-0.8	39
0.8-0.85	7
0.85-0.9	2
0.9-0.95	0
0.95-1	19

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC326355
High Similarity	1.0	NPC56089
High Similarity	1.0	NPC47319
High Similarity	1.0	NPC258770
High Similarity	1.0	NPC248944
High Similarity	1.0	NPC150324
High Similarity	1.0	NPC7479
High Similarity	1.0	NPC257296
High Similarity	1.0	NPC216515
High Similarity	1.0	NPC109709
High Similarity	1.0	NPC40733
High Similarity	1.0	NPC13565
High Similarity	1.0	NPC187154
High Similarity	1.0	NPC499008
High Similarity	1.0	NPC526101
High Similarity	1.0	NPC534706
High Similarity	1.0	NPC569708
High Similarity	1.0	NPC592392
High Similarity	1.0	NPC608477
High Similarity	0.8772	NPC253040
High Similarity	0.8772	NPC195126
Intermediate Similarity	0.8	NPC318664
Intermediate Similarity	0.8	NPC24106
Intermediate Similarity	0.8	NPC271674
Intermediate Similarity	0.8	NPC481427
Intermediate Similarity	0.8	NPC102504
Intermediate Similarity	0.8	NPC498874
Intermediate Similarity	0.8	NPC563144
Intermediate Similarity	0.7797	NPC296734
Intermediate Similarity	0.7797	NPC73813
Intermediate Similarity	0.7797	NPC317755
Intermediate Similarity	0.7627	NPC157431
Intermediate Similarity	0.7627	NPC325114
Intermediate Similarity	0.7627	NPC219579
Intermediate Similarity	0.7627	NPC227260
Intermediate Similarity	0.7627	NPC101785
Intermediate Similarity	0.7627	NPC80670
Intermediate Similarity	0.7627	NPC111989
Intermediate Similarity	0.7627	NPC64939
Intermediate Similarity	0.7627	NPC47517
Intermediate Similarity	0.7627	NPC268464
Intermediate Similarity	0.7619	NPC216012
Intermediate Similarity	0.7619	NPC196884
Intermediate Similarity	0.7619	NPC202827
Intermediate Similarity	0.7619	NPC80776
Intermediate Similarity	0.7619	NPC161035
Intermediate Similarity	0.7619	NPC164766
Intermediate Similarity	0.7619	NPC318426
Intermediate Similarity	0.7619	NPC5723
Intermediate Similarity	0.7619	NPC156023
Intermediate Similarity	0.7619	NPC170438
Intermediate Similarity	0.7619	NPC204286
Intermediate Similarity	0.7619	NPC46088
Intermediate Similarity	0.7619	NPC554227
Intermediate Similarity	0.7619	NPC600821
Intermediate Similarity	0.7541	NPC188309
Intermediate Similarity	0.7541	NPC297071
Intermediate Similarity	0.7541	NPC14301
Intermediate Similarity	0.7541	NPC327707
Intermediate Similarity	0.7541	NPC560644
Intermediate Similarity	0.7541	NPC585024
Intermediate Similarity	0.7541	NPC590292
Intermediate Similarity	0.7302	NPC320637
Intermediate Similarity	0.7302	NPC138233
Intermediate Similarity	0.7302	NPC69807
Intermediate Similarity	0.7302	NPC130734
Intermediate Similarity	0.7069	NPC490522
Remote Similarity	0.6984	NPC96338
Remote Similarity	0.6984	NPC85454
Remote Similarity	0.6984	NPC277207
Remote Similarity	0.6984	NPC109953
Remote Similarity	0.6719	NPC308900
Remote Similarity	0.6719	NPC30841
Remote Similarity	0.6667	NPC84633
Remote Similarity	0.6613	NPC185217
Remote Similarity	0.6613	NPC39155
Remote Similarity	0.6613	NPC24556
Remote Similarity	0.6613	NPC31833
Remote Similarity	0.6613	NPC552321
Remote Similarity	0.6508	NPC506758
Remote Similarity	0.6462	NPC306634
Remote Similarity	0.6462	NPC288986
Remote Similarity	0.6418	NPC524121
Remote Similarity	0.6406	NPC273290
Remote Similarity	0.6406	NPC232044
Remote Similarity	0.6406	NPC55808
Remote Similarity	0.6406	NPC532614
Remote Similarity	0.6406	NPC536261
Remote Similarity	0.6406	NPC568199
Remote Similarity	0.6406	NPC574448
Remote Similarity	0.6406	NPC574680
Remote Similarity	0.6406	NPC594348
Remote Similarity	0.6389	NPC144790
Remote Similarity	0.6389	NPC149400
Remote Similarity	0.6389	NPC88962
Remote Similarity	0.6389	NPC504737
Remote Similarity	0.6364	NPC305808
Remote Similarity	0.6364	NPC528286
Remote Similarity	0.6364	NPC538888
Remote Similarity	0.6351	NPC473774
Remote Similarity	0.6351	NPC481418
Remote Similarity	0.6351	NPC481419
Remote Similarity	0.6351	NPC481417
Remote Similarity	0.6324	NPC322294
Remote Similarity	0.6324	NPC235126
Remote Similarity	0.6324	NPC242419
Remote Similarity	0.6324	NPC273855
Remote Similarity	0.6324	NPC123725
Remote Similarity	0.6324	NPC207011
Remote Similarity	0.6324	NPC77349
Remote Similarity	0.6324	NPC76902
Remote Similarity	0.6324	NPC48910
Remote Similarity	0.6324	NPC66842
Remote Similarity	0.6324	NPC210703
Remote Similarity	0.6324	NPC6298
Remote Similarity	0.6324	NPC136170
Remote Similarity	0.6324	NPC490121
Remote Similarity	0.6324	NPC606083
Remote Similarity	0.6301	NPC145298
Remote Similarity	0.6301	NPC208640
Remote Similarity	0.6301	NPC277715
Remote Similarity	0.6269	NPC222155
Remote Similarity	0.6269	NPC557906
Remote Similarity	0.6267	NPC24960
Remote Similarity	0.6164	NPC80795
Remote Similarity	0.6164	NPC190830
Remote Similarity	0.6164	NPC120
Remote Similarity	0.6164	NPC510119
Remote Similarity	0.6119	NPC243184
Remote Similarity	0.6087	NPC539394
Remote Similarity	0.6087	NPC560108
Remote Similarity	0.6087	NPC590849
Remote Similarity	0.6029	NPC237804
Remote Similarity	0.6029	NPC25913
Remote Similarity	0.6	NPC281166
Remote Similarity	0.597	NPC594095
Remote Similarity	0.5921	NPC234425
Remote Similarity	0.5921	NPC188639
Remote Similarity	0.5921	NPC54225
Remote Similarity	0.5921	NPC221012
Remote Similarity	0.5921	NPC562132
Remote Similarity	0.5882	NPC275315
Remote Similarity	0.5882	NPC42324
Remote Similarity	0.5882	NPC28124
Remote Similarity	0.5882	NPC125611
Remote Similarity	0.5882	NPC127503
Remote Similarity	0.5867	NPC490125
Remote Similarity	0.5857	NPC323224
Remote Similarity	0.5857	NPC308833
Remote Similarity	0.5857	NPC591057
Remote Similarity	0.5797	NPC226303
Remote Similarity	0.5797	NPC193469
Remote Similarity	0.5775	NPC74899
Remote Similarity	0.5775	NPC177818
Remote Similarity	0.5775	NPC24964
Remote Similarity	0.5775	NPC325432
Remote Similarity	0.5775	NPC241669
Remote Similarity	0.5775	NPC293704
Remote Similarity	0.5775	NPC147335
Remote Similarity	0.5775	NPC100684
Remote Similarity	0.5775	NPC548383
Remote Similarity	0.5775	NPC604875
Remote Similarity	0.5758	NPC555233
Remote Similarity	0.5753	NPC92665
Remote Similarity	0.5733	NPC55920
Remote Similarity	0.5733	NPC523762
Remote Similarity	0.5732	NPC473616
Remote Similarity	0.5732	NPC565837
Remote Similarity	0.5714	NPC150413
Remote Similarity	0.5714	NPC209912
Remote Similarity	0.5714	NPC114289
Remote Similarity	0.5714	NPC130530
Remote Similarity	0.5714	NPC18326
Remote Similarity	0.5714	NPC148235
Remote Similarity	0.5714	NPC215120
Remote Similarity	0.5714	NPC132731
Remote Similarity	0.5714	NPC551458
Remote Similarity	0.5714	NPC567832
Remote Similarity	0.5696	NPC581388
Remote Similarity	0.5679	NPC131693
Remote Similarity	0.5679	NPC485591
Remote Similarity	0.5679	NPC475436
Remote Similarity	0.5641	NPC589553
Remote Similarity	0.5588	NPC320720
Remote Similarity	0.5588	NPC60593
Remote Similarity	0.5588	NPC285556
Remote Similarity	0.5588	NPC526438
Remote Similarity	0.5588	NPC535351
Remote Similarity	0.5584	NPC575037
Remote Similarity	0.5556	NPC297348
Remote Similarity	0.5556	NPC300089
Remote Similarity	0.5556	NPC95876
Remote Similarity	0.5556	NPC300594
Remote Similarity	0.5556	NPC54726
Remote Similarity	0.5556	NPC325828
Remote Similarity	0.5556	NPC249204
Remote Similarity	0.5556	NPC48339
Remote Similarity	0.5556	NPC177834
Remote Similarity	0.5556	NPC75059
Remote Similarity	0.5556	NPC141769

Drug Structure

NPD6928 OpenBabel08211710072D 31 36 0 0 1 0 0 0 0 0999 V2000 3.5890 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -2.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 -1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -4.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 -3.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 -0.7848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.5695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1275 -2.7242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9687 -4.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4451 -1.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4457 -2.7252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6039 -1.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -0.2998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -1.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2869 -3.2102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7638 -1.7548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5702 -0.7848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8094 -4.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4151 -5.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 1 1 6 0 0 0 17 24 1 0 0 0 0 17 27 1 1 0 0 0 18 25 1 1 0 0 0 19 28 1 6 0 0 0 20 6 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 6 0 0 0 23 14 1 6 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 6 0 0 0 25 3 1 6 0 0 0 26 4 1 6 0 0 0 27 12 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010892
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.33
ALogP	0.3408
MLogP	4.1
XLogP	7.306
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	38.69
RO5 Violation	1