NPASS drugs

Drug Information

Drug ID:	NPD6529
Drug Name:	CD-832
Molecular Formula:	C26H27N5O10
Canonical SMILES:	O=N(=O)OCCCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OCCN=C(c1cccnc1)O)C
Standard InCHI:	InChI=1S/C26H27N5O10/c1-16-21(25(33)39-11-5-12-41-31(37)38)23(18-6-3-8-20(14-18)30(35)36)22(17(2)29-16)26(34)40-13-10-28-24(32)19-7-4-9-27-15-19/h3-4,6-9,14-15,23,29H,5,10-13H2,1-2H3,(H,28,32)/t23-/m1/s1
Standard InCHIKey:	NIPKJVIQVFDGNG-HSZRJFAPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6529

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	230
0.1-0.2	1259
0.2-0.3	5221
0.3-0.4	10175
0.4-0.5	10546
0.5-0.6	2048
0.6-0.7	1253
0.7-0.8	158
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	0.75	NPC36836
Intermediate Similarity	0.75	NPC63370
Intermediate Similarity	0.743	NPC292517
Intermediate Similarity	0.7358	NPC475835
Intermediate Similarity	0.7356	NPC103361
Intermediate Similarity	0.7349	NPC476467
Intermediate Similarity	0.734	NPC44354
Intermediate Similarity	0.7333	NPC476874
Intermediate Similarity	0.733	NPC135950
Intermediate Similarity	0.7327	NPC30570
Intermediate Similarity	0.7315	NPC317752
Intermediate Similarity	0.7313	NPC207851
Intermediate Similarity	0.7306	NPC216428
Intermediate Similarity	0.7269	NPC111732
Intermediate Similarity	0.7269	NPC318299
Intermediate Similarity	0.726	NPC314270
Intermediate Similarity	0.726	NPC62367
Intermediate Similarity	0.7259	NPC191310
Intermediate Similarity	0.7248	NPC477909
Intermediate Similarity	0.7248	NPC42678
Intermediate Similarity	0.7248	NPC477907
Intermediate Similarity	0.7246	NPC220151
Intermediate Similarity	0.7246	NPC19692
Intermediate Similarity	0.723	NPC309498
Intermediate Similarity	0.7227	NPC84815
Intermediate Similarity	0.7227	NPC301368
Intermediate Similarity	0.7215	NPC471016
Intermediate Similarity	0.7215	NPC162812
Intermediate Similarity	0.7214	NPC71037
Intermediate Similarity	0.7209	NPC48042
Intermediate Similarity	0.7209	NPC304179
Intermediate Similarity	0.7209	NPC472550
Intermediate Similarity	0.7198	NPC103230
Intermediate Similarity	0.7192	NPC282103
Intermediate Similarity	0.719	NPC160127
Intermediate Similarity	0.719	NPC50997
Intermediate Similarity	0.7189	NPC323551
Intermediate Similarity	0.7189	NPC280473
Intermediate Similarity	0.7189	NPC472553
Intermediate Similarity	0.7188	NPC473506
Intermediate Similarity	0.7182	NPC281049
Intermediate Similarity	0.7176	NPC123839
Intermediate Similarity	0.7175	NPC250807
Intermediate Similarity	0.7175	NPC76565
Intermediate Similarity	0.7175	NPC57797
Intermediate Similarity	0.7169	NPC470306
Intermediate Similarity	0.7163	NPC63041
Intermediate Similarity	0.7162	NPC477912
Intermediate Similarity	0.7156	NPC228377
Intermediate Similarity	0.7156	NPC475600
Intermediate Similarity	0.7156	NPC51008
Intermediate Similarity	0.7156	NPC475631
Intermediate Similarity	0.7156	NPC41724
Intermediate Similarity	0.7156	NPC122968
Intermediate Similarity	0.7156	NPC328186
Intermediate Similarity	0.7156	NPC477787
Intermediate Similarity	0.7156	NPC79223
Intermediate Similarity	0.7156	NPC476110
Intermediate Similarity	0.7156	NPC87152
Intermediate Similarity	0.715	NPC317373
Intermediate Similarity	0.7149	NPC472555
Intermediate Similarity	0.7143	NPC320748
Intermediate Similarity	0.7143	NPC473850
Intermediate Similarity	0.7143	NPC475137
Intermediate Similarity	0.7143	NPC328154
Intermediate Similarity	0.7143	NPC475498
Intermediate Similarity	0.7143	NPC324245
Intermediate Similarity	0.7136	NPC475408
Intermediate Similarity	0.7136	NPC206343
Intermediate Similarity	0.7136	NPC6981
Intermediate Similarity	0.7136	NPC477908
Intermediate Similarity	0.7136	NPC471014
Intermediate Similarity	0.713	NPC127720
Intermediate Similarity	0.713	NPC127026
Intermediate Similarity	0.713	NPC472752
Intermediate Similarity	0.7129	NPC109922
Intermediate Similarity	0.7129	NPC245916
Intermediate Similarity	0.7124	NPC471190
Intermediate Similarity	0.7124	NPC471977
Intermediate Similarity	0.7124	NPC470486
Intermediate Similarity	0.7124	NPC475644
Intermediate Similarity	0.7123	NPC4421
Intermediate Similarity	0.7123	NPC319128
Intermediate Similarity	0.7123	NPC228331
Intermediate Similarity	0.7121	NPC249614
Intermediate Similarity	0.7118	NPC170751
Intermediate Similarity	0.7116	NPC156044
Intermediate Similarity	0.711	NPC118940
Intermediate Similarity	0.7109	NPC123395
Intermediate Similarity	0.7104	NPC144779
Intermediate Similarity	0.7104	NPC294579
Intermediate Similarity	0.7103	NPC327592
Intermediate Similarity	0.7103	NPC289086
Intermediate Similarity	0.7101	NPC138370
Intermediate Similarity	0.7098	NPC471980
Intermediate Similarity	0.7095	NPC329024
Intermediate Similarity	0.7091	NPC477910
Intermediate Similarity	0.7091	NPC207531
Intermediate Similarity	0.7089	NPC193761
Intermediate Similarity	0.7083	NPC266249
Intermediate Similarity	0.7083	NPC470190
Intermediate Similarity	0.7081	NPC474121
Intermediate Similarity	0.708	NPC14116
Intermediate Similarity	0.708	NPC211920
Intermediate Similarity	0.708	NPC146824
Intermediate Similarity	0.708	NPC285411
Intermediate Similarity	0.708	NPC124029
Intermediate Similarity	0.7078	NPC234078
Intermediate Similarity	0.7078	NPC221100
Intermediate Similarity	0.7067	NPC55493
Intermediate Similarity	0.7067	NPC477902
Intermediate Similarity	0.7067	NPC233727
Intermediate Similarity	0.7062	NPC59033
Intermediate Similarity	0.7061	NPC473689
Intermediate Similarity	0.7061	NPC316841
Intermediate Similarity	0.7061	NPC475303
Intermediate Similarity	0.7061	NPC292416
Intermediate Similarity	0.7061	NPC475596
Intermediate Similarity	0.7061	NPC477906
Intermediate Similarity	0.7056	NPC41717
Intermediate Similarity	0.7054	NPC477911
Intermediate Similarity	0.7054	NPC477788
Intermediate Similarity	0.7048	NPC134384
Intermediate Similarity	0.7048	NPC311196
Intermediate Similarity	0.7048	NPC475362
Intermediate Similarity	0.7045	NPC264674
Intermediate Similarity	0.7043	NPC327769
Intermediate Similarity	0.7043	NPC475426
Intermediate Similarity	0.7042	NPC328559
Intermediate Similarity	0.7042	NPC32451
Intermediate Similarity	0.7039	NPC278434
Intermediate Similarity	0.7039	NPC328798
Intermediate Similarity	0.7037	NPC474905
Intermediate Similarity	0.7035	NPC148860
Intermediate Similarity	0.7031	NPC319880
Intermediate Similarity	0.7031	NPC244839
Intermediate Similarity	0.7031	NPC30456
Intermediate Similarity	0.7031	NPC320324
Intermediate Similarity	0.703	NPC164340
Intermediate Similarity	0.7028	NPC241024
Intermediate Similarity	0.7027	NPC75600
Intermediate Similarity	0.7027	NPC158020
Intermediate Similarity	0.7027	NPC319556
Intermediate Similarity	0.7027	NPC473115
Intermediate Similarity	0.7027	NPC212768
Intermediate Similarity	0.7027	NPC6576
Intermediate Similarity	0.7027	NPC187494
Intermediate Similarity	0.7027	NPC473089
Intermediate Similarity	0.7024	NPC280290
Intermediate Similarity	0.7023	NPC12944
Intermediate Similarity	0.7023	NPC25442
Intermediate Similarity	0.7019	NPC127647
Intermediate Similarity	0.7004	NPC475601
Intermediate Similarity	0.7004	NPC244536
Intermediate Similarity	0.7	NPC165837
Intermediate Similarity	0.7	NPC20593
Intermediate Similarity	0.7	NPC237702
Intermediate Similarity	0.7	NPC229348
Remote Similarity	0.6996	NPC74360
Remote Similarity	0.6991	NPC315638
Remote Similarity	0.6991	NPC26881
Remote Similarity	0.6991	NPC313796
Remote Similarity	0.6991	NPC238457
Remote Similarity	0.6991	NPC125597
Remote Similarity	0.6991	NPC314855
Remote Similarity	0.6991	NPC313345
Remote Similarity	0.699	NPC235684
Remote Similarity	0.6987	NPC150698
Remote Similarity	0.6987	NPC96801
Remote Similarity	0.6986	NPC470189
Remote Similarity	0.6986	NPC40919
Remote Similarity	0.6981	NPC474916
Remote Similarity	0.6981	NPC317672
Remote Similarity	0.6981	NPC102008
Remote Similarity	0.6978	NPC235364
Remote Similarity	0.6977	NPC476115
Remote Similarity	0.6971	NPC469489
Remote Similarity	0.697	NPC475406
Remote Similarity	0.697	NPC35208
Remote Similarity	0.6968	NPC478157
Remote Similarity	0.6964	NPC477901
Remote Similarity	0.696	NPC24370
Remote Similarity	0.696	NPC472762
Remote Similarity	0.696	NPC319232
Remote Similarity	0.6959	NPC193238
Remote Similarity	0.6959	NPC314297
Remote Similarity	0.6959	NPC315545
Remote Similarity	0.6957	NPC325775
Remote Similarity	0.6957	NPC469748
Remote Similarity	0.6952	NPC45850
Remote Similarity	0.6951	NPC82070
Remote Similarity	0.6944	NPC314648
Remote Similarity	0.6943	NPC107287
Remote Similarity	0.6941	NPC314834
Remote Similarity	0.694	NPC327904
Remote Similarity	0.694	NPC38959
Remote Similarity	0.6938	NPC117244
Remote Similarity	0.6938	NPC473763
Remote Similarity	0.6937	NPC62844
Remote Similarity	0.6937	NPC36405

Drug Structure

NPD6529 OpenBabel08211710072D 43 45 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 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 -3.4641 -2.0000 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 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 -4.3301 -3.5000 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 -1.7321 0.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 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 0.0000 1.0000 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 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 27 2 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 39 1 0 0 0 0 12 41 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 22 2 0 0 0 0 17 29 1 0 0 0 0 19 24 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 18 1 1 0 0 0 24 28 2 3 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 39 1 0 0 0 0 26 34 2 0 0 0 0 26 40 1 0 0 0 0 29 42 1 0 0 0 0 30 35 2 0 0 0 0 30 36 2 0 0 0 0 31 37 2 0 0 0 0 31 38 2 0 0 0 0 31 41 1 0 0 0 0 32 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006743
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	569.18
ALogP	0.0917
MLogP	2.67
XLogP	5.146
HDA	8
HBD	2
Rotatable Bonds	19
TPSA	208.3
RO5 Violation	2