NPASS drugs

Drug Information

Drug ID:	NPD8327
Drug Name:
Molecular Formula:	C42H59N3O10
Canonical SMILES:	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=N2)O)C)C)(C)OC/C=C/c1cnc2c(c1)cccc2
Standard InCHI:	InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
Standard InCHIKey:	PENDGIOBPJLVBT-ONLVEXIXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8327

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	220
0.1-0.2	1076
0.2-0.3	3521
0.3-0.4	11107
0.4-0.5	11247
0.5-0.6	2501
0.6-0.7	978
0.7-0.8	240
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	0.7951	NPC160127
Intermediate Similarity	0.7951	NPC50997
Intermediate Similarity	0.7811	NPC328798
Intermediate Similarity	0.7783	NPC127647
Intermediate Similarity	0.7767	NPC313640
Intermediate Similarity	0.7729	NPC149708
Intermediate Similarity	0.7727	NPC475271
Intermediate Similarity	0.7706	NPC52254
Intermediate Similarity	0.7689	NPC474905
Intermediate Similarity	0.7685	NPC182814
Intermediate Similarity	0.7661	NPC82070
Intermediate Similarity	0.7635	NPC325775
Intermediate Similarity	0.7612	NPC325093
Intermediate Similarity	0.7612	NPC327373
Intermediate Similarity	0.7593	NPC292517
Intermediate Similarity	0.7585	NPC20593
Intermediate Similarity	0.7569	NPC30570
Intermediate Similarity	0.7537	NPC318020
Intermediate Similarity	0.7535	NPC472752
Intermediate Similarity	0.7534	NPC162812
Intermediate Similarity	0.7534	NPC233727
Intermediate Similarity	0.7524	NPC472097
Intermediate Similarity	0.7512	NPC111732
Intermediate Similarity	0.7511	NPC472435
Intermediate Similarity	0.75	NPC476874
Intermediate Similarity	0.75	NPC281049
Intermediate Similarity	0.749	NPC472436
Intermediate Similarity	0.7489	NPC476114
Intermediate Similarity	0.7489	NPC476516
Intermediate Similarity	0.7477	NPC317752
Intermediate Similarity	0.7467	NPC211920
Intermediate Similarity	0.7467	NPC124029
Intermediate Similarity	0.7465	NPC476115
Intermediate Similarity	0.7463	NPC472323
Intermediate Similarity	0.7454	NPC477548
Intermediate Similarity	0.7451	NPC62510
Intermediate Similarity	0.7445	NPC477906
Intermediate Similarity	0.7438	NPC322043
Intermediate Similarity	0.7431	NPC318299
Intermediate Similarity	0.7424	NPC475426
Intermediate Similarity	0.7424	NPC35208
Intermediate Similarity	0.7422	NPC472762
Intermediate Similarity	0.7399	NPC2395
Intermediate Similarity	0.7395	NPC238457
Intermediate Similarity	0.7395	NPC309498
Intermediate Similarity	0.7389	NPC57690
Intermediate Similarity	0.7378	NPC141428
Intermediate Similarity	0.7378	NPC235885
Intermediate Similarity	0.7378	NPC477902
Intermediate Similarity	0.7371	NPC253482
Intermediate Similarity	0.7368	NPC150698
Intermediate Similarity	0.7368	NPC96801
Intermediate Similarity	0.7361	NPC156044
Intermediate Similarity	0.7356	NPC117244
Intermediate Similarity	0.7356	NPC473763
Intermediate Similarity	0.7352	NPC476467
Intermediate Similarity	0.7345	NPC473506
Intermediate Similarity	0.7336	NPC469748
Intermediate Similarity	0.7333	NPC64216
Intermediate Similarity	0.7327	NPC127677
Intermediate Similarity	0.7324	NPC79223
Intermediate Similarity	0.7319	NPC476090
Intermediate Similarity	0.7318	NPC229348
Intermediate Similarity	0.7313	NPC469938
Intermediate Similarity	0.7313	NPC475601
Intermediate Similarity	0.7311	NPC102008
Intermediate Similarity	0.7301	NPC473850
Intermediate Similarity	0.7301	NPC475137
Intermediate Similarity	0.7301	NPC475498
Intermediate Similarity	0.729	NPC328559
Intermediate Similarity	0.7281	NPC471190
Intermediate Similarity	0.7281	NPC470486
Intermediate Similarity	0.7281	NPC475644
Intermediate Similarity	0.7281	NPC46225
Intermediate Similarity	0.7281	NPC475835
Intermediate Similarity	0.7281	NPC471977
Intermediate Similarity	0.7277	NPC475648
Intermediate Similarity	0.7273	NPC151976
Intermediate Similarity	0.7269	NPC25442
Intermediate Similarity	0.7269	NPC12944
Intermediate Similarity	0.7269	NPC267926
Intermediate Similarity	0.7265	NPC187494
Intermediate Similarity	0.7265	NPC62367
Intermediate Similarity	0.7257	NPC266192
Intermediate Similarity	0.7257	NPC76565
Intermediate Similarity	0.7257	NPC57797
Intermediate Similarity	0.7257	NPC250807
Intermediate Similarity	0.7255	NPC15840
Intermediate Similarity	0.7252	NPC204491
Intermediate Similarity	0.7252	NPC207531
Intermediate Similarity	0.7246	NPC476517
Intermediate Similarity	0.7246	NPC235684
Intermediate Similarity	0.7237	NPC228377
Intermediate Similarity	0.7237	NPC475600
Intermediate Similarity	0.7237	NPC87152
Intermediate Similarity	0.7237	NPC328186
Intermediate Similarity	0.7237	NPC477787
Intermediate Similarity	0.7237	NPC476110
Intermediate Similarity	0.7237	NPC122968
Intermediate Similarity	0.7237	NPC475631
Intermediate Similarity	0.7232	NPC216428
Intermediate Similarity	0.7232	NPC472555
Intermediate Similarity	0.723	NPC320748
Intermediate Similarity	0.723	NPC324245
Intermediate Similarity	0.7225	NPC26881
Intermediate Similarity	0.7209	NPC32451
Intermediate Similarity	0.7207	NPC274842
Intermediate Similarity	0.7205	NPC475362
Intermediate Similarity	0.7198	NPC327769
Intermediate Similarity	0.7198	NPC170751
Intermediate Similarity	0.7195	NPC472553
Intermediate Similarity	0.7195	NPC244856
Intermediate Similarity	0.7192	NPC150048
Intermediate Similarity	0.7192	NPC203754
Intermediate Similarity	0.7188	NPC174788
Intermediate Similarity	0.7188	NPC319556
Intermediate Similarity	0.7188	NPC314270
Intermediate Similarity	0.7186	NPC30456
Intermediate Similarity	0.7175	NPC42678
Intermediate Similarity	0.7175	NPC477907
Intermediate Similarity	0.7175	NPC193361
Intermediate Similarity	0.7175	NPC477909
Intermediate Similarity	0.7175	NPC62844
Intermediate Similarity	0.7169	NPC258062
Intermediate Similarity	0.7168	NPC477912
Intermediate Similarity	0.7163	NPC214428
Intermediate Similarity	0.7162	NPC146824
Intermediate Similarity	0.7162	NPC236424
Intermediate Similarity	0.7162	NPC221100
Intermediate Similarity	0.7162	NPC234078
Intermediate Similarity	0.7162	NPC472291
Intermediate Similarity	0.7162	NPC306644
Intermediate Similarity	0.7156	NPC84815
Intermediate Similarity	0.7156	NPC277350
Intermediate Similarity	0.7156	NPC317373
Intermediate Similarity	0.7156	NPC301368
Intermediate Similarity	0.7155	NPC237702
Intermediate Similarity	0.715	NPC59033
Intermediate Similarity	0.7149	NPC328154
Intermediate Similarity	0.7143	NPC471014
Intermediate Similarity	0.7143	NPC292416
Intermediate Similarity	0.7143	NPC471016
Intermediate Similarity	0.7143	NPC316841
Intermediate Similarity	0.7143	NPC473689
Intermediate Similarity	0.7143	NPC98715
Intermediate Similarity	0.7143	NPC475596
Intermediate Similarity	0.7143	NPC206343
Intermediate Similarity	0.7143	NPC477908
Intermediate Similarity	0.7143	NPC475408
Intermediate Similarity	0.7143	NPC475303
Intermediate Similarity	0.7137	NPC235364
Intermediate Similarity	0.7137	NPC477911
Intermediate Similarity	0.7136	NPC478158
Intermediate Similarity	0.713	NPC33949
Intermediate Similarity	0.713	NPC264674
Intermediate Similarity	0.7124	NPC477901
Intermediate Similarity	0.7123	NPC225821
Intermediate Similarity	0.7117	NPC87856
Intermediate Similarity	0.7115	NPC472107
Intermediate Similarity	0.7115	NPC79062
Intermediate Similarity	0.7112	NPC244839
Intermediate Similarity	0.7112	NPC319880
Intermediate Similarity	0.7112	NPC320324
Intermediate Similarity	0.7111	NPC294579
Intermediate Similarity	0.7111	NPC144779
Intermediate Similarity	0.711	NPC327592
Intermediate Similarity	0.7109	NPC129909
Intermediate Similarity	0.7105	NPC471980
Intermediate Similarity	0.7103	NPC329024
Intermediate Similarity	0.7101	NPC472434
Intermediate Similarity	0.71	NPC91125
Intermediate Similarity	0.7098	NPC470306
Intermediate Similarity	0.7098	NPC132211
Intermediate Similarity	0.7098	NPC477910
Intermediate Similarity	0.7098	NPC203614
Intermediate Similarity	0.7097	NPC193761
Intermediate Similarity	0.7097	NPC155143
Intermediate Similarity	0.7094	NPC57453
Intermediate Similarity	0.7093	NPC477903
Intermediate Similarity	0.7087	NPC244536
Intermediate Similarity	0.7085	NPC267965
Intermediate Similarity	0.7083	NPC312870
Intermediate Similarity	0.7083	NPC199851
Intermediate Similarity	0.7083	NPC254240
Intermediate Similarity	0.7083	NPC294909
Intermediate Similarity	0.7083	NPC128265
Intermediate Similarity	0.7082	NPC238278
Intermediate Similarity	0.7074	NPC477899
Intermediate Similarity	0.7074	NPC477900
Intermediate Similarity	0.7072	NPC40919
Intermediate Similarity	0.7072	NPC470189
Intermediate Similarity	0.7069	NPC290529
Intermediate Similarity	0.7067	NPC6981
Intermediate Similarity	0.7067	NPC472119
Intermediate Similarity	0.7061	NPC127720
Intermediate Similarity	0.7061	NPC127026
Intermediate Similarity	0.7061	NPC477788
Intermediate Similarity	0.7059	NPC48042
Intermediate Similarity	0.7059	NPC304179
Intermediate Similarity	0.7059	NPC472550

Drug Structure

NPD8327 OpenBabel08211713012D 57 61 0 0 1 0 0 0 0 0999 V2000 -0.7559 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -3.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -6.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -6.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -3.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -6.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -9.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -9.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5451 -1.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 -1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -5.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -5.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 -2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -5.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -7.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -4.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 -4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 -3.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 -3.7430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6877 -6.9899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8464 -1.8420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8853 -5.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1010 -3.7430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5937 -4.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -8.4899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8853 -1.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2803 -2.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -7.9899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0646 -1.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0896 -5.4899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1010 -2.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -6.9899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9195 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -5.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0896 -0.9960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8422 -2.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -0.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -9.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -2.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -5.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -8.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -2.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -5.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -6.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -6.4899 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 0.0896 -9.4899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 1.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 9 45 1 0 0 0 0 10 45 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 28 1 0 0 0 0 16 29 2 0 0 0 0 17 30 2 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 28 1 0 0 0 0 22 43 2 0 0 0 0 23 2 1 6 0 0 0 23 33 1 0 0 0 0 24 3 1 6 0 0 0 24 52 1 0 0 0 0 25 4 1 1 0 0 0 25 33 1 0 0 0 0 25 36 1 0 0 0 0 26 5 1 1 0 0 0 26 34 1 0 0 0 0 26 37 1 0 0 0 0 27 6 1 1 0 0 0 27 34 1 0 0 0 0 27 38 1 0 0 0 0 29 30 1 0 0 0 0 30 43 1 0 0 0 0 31 35 1 0 0 0 0 31 45 1 6 0 0 0 32 42 1 6 0 0 0 32 53 1 0 0 0 0 33 46 2 0 0 0 0 34 47 2 0 0 0 0 35 39 1 0 0 0 0 35 48 1 1 0 0 0 36 42 1 6 0 0 0 36 44 1 0 0 0 0 37 41 1 6 0 0 0 37 54 1 0 0 0 0 38 49 2 0 0 0 0 38 53 1 0 0 0 0 39 52 1 0 0 0 0 39 54 1 6 0 0 0 40 44 2 0 0 0 0 40 50 1 0 0 0 0 40 55 1 0 0 0 0 41 7 1 6 0 0 0 41 51 1 0 0 0 0 42 8 1 6 0 0 0 42 55 1 0 0 0 0 48 56 1 0 0 0 0 50 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000748
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	447451
ChEBI
CAS Number

Drug Properties

Molecular Weight	765.42
ALogP	0.4202
MLogP	4.65
XLogP	4.861
HDA	13
HBD	2
Rotatable Bonds	20
TPSA	166.31
RO5 Violation	1