NPASS drugs

Drug Information

Drug ID:	NPD7828
Drug Name:	Org-30035
Molecular Formula:	C33H47N7O9S
Canonical SMILES:	NCCCC[C@H](C(=N[C@H](C(=O)O)Cc1ccccc1)O)N=C([C@@H](N=C([C@@H](N=C(CN=C(CN)O)O)Cc1ccccc1)O)CCS(=O)(=O)C)O
Standard InCHI:	InChI=1S/C33H47N7O9S/c1-50(48,49)17-15-25(39-32(45)26(18-22-10-4-2-5-11-22)37-29(42)21-36-28(41)20-35)31(44)38-24(14-8-9-16-34)30(43)40-27(33(46)47)19-23-12-6-3-7-13-23/h2-7,10-13,24-27H,8-9,14-21,34-35H2,1H3,(H,36,41)(H,37,42)(H,38,44)(H,39,45)(H,40,43)(H,46,47)/t24-,25+,26+,27+/m1/s1
Standard InCHIKey:	PPHNGCFEVHDHFE-WKAQUBQDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7828

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	77
0.1-0.2	624
0.2-0.3	2685
0.3-0.4	12373
0.4-0.5	13200
0.5-0.6	1541
0.6-0.7	328
0.7-0.8	56
0.8-0.85	4
0.85-0.9	2
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
High Similarity	0.8512	NPC474584
High Similarity	0.85	NPC319579
Intermediate Similarity	0.8056	NPC286551
Intermediate Similarity	0.8031	NPC254088
Intermediate Similarity	0.803	NPC477937
Intermediate Similarity	0.8017	NPC327481
Intermediate Similarity	0.7984	NPC329011
Intermediate Similarity	0.7939	NPC35996
Intermediate Similarity	0.7917	NPC164859
Intermediate Similarity	0.7874	NPC197470
Intermediate Similarity	0.782	NPC47667
Intermediate Similarity	0.7778	NPC105717
Intermediate Similarity	0.7752	NPC169328
Intermediate Similarity	0.7714	NPC132636
Intermediate Similarity	0.7692	NPC322878
Intermediate Similarity	0.7692	NPC310467
Intermediate Similarity	0.7667	NPC12730
Intermediate Similarity	0.7576	NPC45777
Intermediate Similarity	0.7576	NPC477061
Intermediate Similarity	0.7576	NPC478014
Intermediate Similarity	0.7576	NPC478015
Intermediate Similarity	0.7576	NPC478016
Intermediate Similarity	0.7557	NPC314992
Intermediate Similarity	0.75	NPC293628
Intermediate Similarity	0.75	NPC10781
Intermediate Similarity	0.75	NPC122493
Intermediate Similarity	0.7482	NPC326966
Intermediate Similarity	0.7464	NPC300315
Intermediate Similarity	0.7464	NPC325651
Intermediate Similarity	0.7424	NPC470546
Intermediate Similarity	0.7424	NPC237420
Intermediate Similarity	0.7405	NPC2265
Intermediate Similarity	0.7391	NPC111428
Intermediate Similarity	0.7388	NPC71684
Intermediate Similarity	0.736	NPC67043
Intermediate Similarity	0.7355	NPC324569
Intermediate Similarity	0.7355	NPC475439
Intermediate Similarity	0.7355	NPC473501
Intermediate Similarity	0.7348	NPC470545
Intermediate Similarity	0.7299	NPC4974
Intermediate Similarity	0.7273	NPC25565
Intermediate Similarity	0.7273	NPC470544
Intermediate Similarity	0.7203	NPC314835
Intermediate Similarity	0.7192	NPC468984
Intermediate Similarity	0.7185	NPC190663
Intermediate Similarity	0.7183	NPC244866
Intermediate Similarity	0.7174	NPC101719
Intermediate Similarity	0.7163	NPC255447
Intermediate Similarity	0.7162	NPC314114
Intermediate Similarity	0.7143	NPC473322
Intermediate Similarity	0.7121	NPC33742
Intermediate Similarity	0.7113	NPC246913
Intermediate Similarity	0.7101	NPC222466
Intermediate Similarity	0.708	NPC160493
Intermediate Similarity	0.7073	NPC153554
Intermediate Similarity	0.7073	NPC311242
Intermediate Similarity	0.7071	NPC210950
Intermediate Similarity	0.7071	NPC199738
Intermediate Similarity	0.7063	NPC471317
Intermediate Similarity	0.7045	NPC35850
Intermediate Similarity	0.7045	NPC276949
Intermediate Similarity	0.7013	NPC469903
Remote Similarity	0.6959	NPC161069
Remote Similarity	0.6957	NPC27581
Remote Similarity	0.6934	NPC200964
Remote Similarity	0.6934	NPC80150
Remote Similarity	0.6918	NPC127741
Remote Similarity	0.6911	NPC161972
Remote Similarity	0.6911	NPC303045
Remote Similarity	0.6908	NPC13470
Remote Similarity	0.6883	NPC122590
Remote Similarity	0.688	NPC322598
Remote Similarity	0.6875	NPC224610
Remote Similarity	0.6875	NPC113326
Remote Similarity	0.6875	NPC88267
Remote Similarity	0.6875	NPC194390
Remote Similarity	0.6871	NPC89489
Remote Similarity	0.6867	NPC209509
Remote Similarity	0.6853	NPC200589
Remote Similarity	0.6842	NPC273814
Remote Similarity	0.6835	NPC469243
Remote Similarity	0.6835	NPC469902
Remote Similarity	0.6835	NPC471527
Remote Similarity	0.6833	NPC325441
Remote Similarity	0.6829	NPC318930
Remote Similarity	0.6829	NPC317362
Remote Similarity	0.6829	NPC317725
Remote Similarity	0.6829	NPC326407
Remote Similarity	0.6803	NPC226438
Remote Similarity	0.6803	NPC43755
Remote Similarity	0.6776	NPC138775
Remote Similarity	0.6739	NPC319950
Remote Similarity	0.6738	NPC22746
Remote Similarity	0.6733	NPC91953
Remote Similarity	0.6733	NPC139326
Remote Similarity	0.673	NPC475544
Remote Similarity	0.6721	NPC172128
Remote Similarity	0.6721	NPC258627
Remote Similarity	0.6715	NPC476440
Remote Similarity	0.6711	NPC163392
Remote Similarity	0.6711	NPC239762
Remote Similarity	0.6708	NPC223207
Remote Similarity	0.6689	NPC476978
Remote Similarity	0.6689	NPC52748
Remote Similarity	0.6688	NPC2501
Remote Similarity	0.6688	NPC283783
Remote Similarity	0.6667	NPC6975
Remote Similarity	0.6667	NPC263493
Remote Similarity	0.6667	NPC202613
Remote Similarity	0.6667	NPC296712
Remote Similarity	0.6667	NPC197921
Remote Similarity	0.6667	NPC269398
Remote Similarity	0.6667	NPC473341
Remote Similarity	0.6667	NPC304074
Remote Similarity	0.6667	NPC471771
Remote Similarity	0.6667	NPC290755
Remote Similarity	0.6645	NPC5620
Remote Similarity	0.6645	NPC315266
Remote Similarity	0.6644	NPC45191
Remote Similarity	0.6643	NPC136453
Remote Similarity	0.6642	NPC239357
Remote Similarity	0.6641	NPC191215
Remote Similarity	0.6641	NPC274089
Remote Similarity	0.6623	NPC197682
Remote Similarity	0.6623	NPC316202
Remote Similarity	0.6623	NPC469360
Remote Similarity	0.6621	NPC478147
Remote Similarity	0.662	NPC476241
Remote Similarity	0.662	NPC476260
Remote Similarity	0.6619	NPC283760
Remote Similarity	0.6613	NPC323164
Remote Similarity	0.6605	NPC63931
Remote Similarity	0.6604	NPC324850
Remote Similarity	0.6601	NPC262077
Remote Similarity	0.66	NPC476259
Remote Similarity	0.66	NPC46098
Remote Similarity	0.66	NPC307357
Remote Similarity	0.66	NPC268841
Remote Similarity	0.6597	NPC89923
Remote Similarity	0.6597	NPC105114
Remote Similarity	0.6597	NPC71933
Remote Similarity	0.6597	NPC319766
Remote Similarity	0.6597	NPC239990
Remote Similarity	0.6597	NPC152850
Remote Similarity	0.6585	NPC74936
Remote Similarity	0.6585	NPC141139
Remote Similarity	0.6585	NPC159178
Remote Similarity	0.6585	NPC121872
Remote Similarity	0.6585	NPC471307
Remote Similarity	0.6585	NPC78041
Remote Similarity	0.6585	NPC469904
Remote Similarity	0.6585	NPC209764
Remote Similarity	0.6582	NPC473580
Remote Similarity	0.6577	NPC471264
Remote Similarity	0.6577	NPC6570
Remote Similarity	0.6577	NPC68865
Remote Similarity	0.6577	NPC471265
Remote Similarity	0.6575	NPC130309
Remote Similarity	0.6573	NPC476179
Remote Similarity	0.6573	NPC476125
Remote Similarity	0.6556	NPC168113
Remote Similarity	0.6545	NPC198254
Remote Similarity	0.6545	NPC274198
Remote Similarity	0.6543	NPC471053
Remote Similarity	0.6543	NPC471052
Remote Similarity	0.6543	NPC471051
Remote Similarity	0.6538	NPC475168
Remote Similarity	0.6538	NPC7817
Remote Similarity	0.6536	NPC471680
Remote Similarity	0.6533	NPC178662
Remote Similarity	0.6533	NPC470884
Remote Similarity	0.6533	NPC476133
Remote Similarity	0.6533	NPC98424
Remote Similarity	0.6533	NPC92784
Remote Similarity	0.6533	NPC287358
Remote Similarity	0.6525	NPC202521
Remote Similarity	0.6522	NPC188867
Remote Similarity	0.6522	NPC14672
Remote Similarity	0.6522	NPC106551
Remote Similarity	0.6522	NPC285926
Remote Similarity	0.6522	NPC473003
Remote Similarity	0.6522	NPC281686
Remote Similarity	0.6522	NPC315276
Remote Similarity	0.6519	NPC473002
Remote Similarity	0.6516	NPC471820
Remote Similarity	0.6516	NPC471821
Remote Similarity	0.6515	NPC473498
Remote Similarity	0.6513	NPC77905
Remote Similarity	0.6513	NPC176226
Remote Similarity	0.6508	NPC58674
Remote Similarity	0.6504	NPC470877
Remote Similarity	0.6503	NPC217804
Remote Similarity	0.6503	NPC210377
Remote Similarity	0.6503	NPC22883
Remote Similarity	0.6503	NPC5719
Remote Similarity	0.6503	NPC189116
Remote Similarity	0.65	NPC56635
Remote Similarity	0.6497	NPC300443
Remote Similarity	0.6496	NPC471318
Remote Similarity	0.649	NPC48202

Drug Structure

NPD7828 OpenBabel08211712032D 60 61 0 0 1 0 0 0 0 0999 V2000 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 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 -5.1962 3.0000 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 -0.0000 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 3.4641 4.0000 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 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 -1.7321 4.0000 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -4.3301 5.5000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 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 8.6603 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 28 1 0 0 0 0 20 35 1 0 0 0 0 21 29 1 0 0 0 0 21 36 1 0 0 0 0 24 14 1 6 0 0 0 24 30 1 0 0 0 0 24 38 1 0 0 0 0 25 15 1 1 0 0 0 25 31 1 0 0 0 0 25 39 1 0 0 0 0 26 18 1 6 0 0 0 26 32 1 0 0 0 0 26 37 1 0 0 0 0 27 19 1 1 0 0 0 27 33 1 0 0 0 0 27 40 1 0 0 0 0 28 36 2 3 0 0 0 28 41 1 0 0 0 0 29 37 2 3 0 0 0 29 42 1 0 0 0 0 30 40 2 3 0 0 0 30 43 1 0 0 0 0 31 38 2 3 0 0 0 31 44 1 0 0 0 0 32 39 2 3 0 0 0 32 45 1 0 0 0 0 33 46 2 0 0 0 0 33 47 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 41 55 1 0 0 0 0 42 56 1 0 0 0 0 43 57 1 0 0 0 0 44 58 1 0 0 0 0 45 59 1 0 0 0 0 47 60 1 0 0 0 0 48 50 2 0 0 0 0 49 50 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003779
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	717.32
ALogP	-4.5065
MLogP	3.22
XLogP	1.561
HDA	16
HBD	8
Rotatable Bonds	31
TPSA	294.81
RO5 Violation	3