NPASS drugs

Drug Information

Drug ID:	NPD8045
Drug Name:
Molecular Formula:	C36H64N8O17
Canonical SMILES:	NCCCC[C@@H](C(=N[C@@H](C(=O)O)C)O)N=C(CC[C@H](C(=N)O)N=C([C@@H](N=C(C(O[C@@H]1[C@@H](NCC)C(O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N=C(O)C)O)O)CO)C)O)C)O)O
Standard InCHI:	InChI=1S/C36H64N8O17/c1-6-39-25-29(28(22(14-46)59-35(25)57)61-36-24(42-18(5)47)27(50)26(49)21(13-45)60-36)58-17(4)32(53)40-15(2)31(52)44-19(30(38)51)10-11-23(48)43-20(9-7-8-12-37)33(54)41-16(3)34(55)56/h15-17,19-22,24-29,35-36,39,45-46,49-50,57H,6-14,37H2,1-5H3,(H2,38,51)(H,40,53)(H,41,54)(H,42,47)(H,43,48)(H,44,52)(H,55,56)/t15-,16+,17?,19+,20-,21+,22+,24+,25+,26+,27+,28+,29+,35?,36-/m0/s1
Standard InCHIKey:	DQJCDTNMLBYVAY-FEWQIWPRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8045

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	176
0.1-0.2	4660
0.2-0.3	16424
0.3-0.4	7160
0.4-0.5	1858
0.5-0.6	513
0.6-0.7	73
0.7-0.8	26
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	0.7647	NPC270005
Intermediate Similarity	0.7647	NPC208537
Intermediate Similarity	0.7596	NPC330590
Intermediate Similarity	0.7579	NPC316807
Intermediate Similarity	0.75	NPC70574
Intermediate Similarity	0.75	NPC470283
Intermediate Similarity	0.75	NPC306838
Intermediate Similarity	0.7396	NPC98750
Intermediate Similarity	0.7347	NPC36927
Intermediate Similarity	0.7347	NPC271772
Intermediate Similarity	0.732	NPC318258
Intermediate Similarity	0.7308	NPC328646
Intermediate Similarity	0.7179	NPC222481
Intermediate Similarity	0.7179	NPC470621
Intermediate Similarity	0.7156	NPC315036
Intermediate Similarity	0.7143	NPC100204
Intermediate Similarity	0.7143	NPC83248
Intermediate Similarity	0.71	NPC165119
Intermediate Similarity	0.7094	NPC259586
Intermediate Similarity	0.7091	NPC188453
Intermediate Similarity	0.7091	NPC42320
Intermediate Similarity	0.7071	NPC471420
Intermediate Similarity	0.7059	NPC83839
Intermediate Similarity	0.7019	NPC470284
Intermediate Similarity	0.7	NPC56298
Intermediate Similarity	0.7	NPC471628
Remote Similarity	0.6991	NPC10897
Remote Similarity	0.6991	NPC325900
Remote Similarity	0.6964	NPC221148
Remote Similarity	0.6923	NPC314408
Remote Similarity	0.6923	NPC123746
Remote Similarity	0.6923	NPC314007
Remote Similarity	0.6923	NPC470282
Remote Similarity	0.6923	NPC477060
Remote Similarity	0.6923	NPC43850
Remote Similarity	0.6903	NPC189854
Remote Similarity	0.6903	NPC62845
Remote Similarity	0.6903	NPC322449
Remote Similarity	0.6903	NPC166242
Remote Similarity	0.6903	NPC92874
Remote Similarity	0.6869	NPC150557
Remote Similarity	0.686	NPC477237
Remote Similarity	0.6842	NPC475918
Remote Similarity	0.6814	NPC239705
Remote Similarity	0.6814	NPC314413
Remote Similarity	0.6814	NPC314398
Remote Similarity	0.6796	NPC192025
Remote Similarity	0.6796	NPC253975
Remote Similarity	0.6796	NPC125253
Remote Similarity	0.6796	NPC476523
Remote Similarity	0.6792	NPC195969
Remote Similarity	0.6792	NPC176381
Remote Similarity	0.6762	NPC214376
Remote Similarity	0.6759	NPC315334
Remote Similarity	0.6752	NPC121479
Remote Similarity	0.6752	NPC57436
Remote Similarity	0.675	NPC313813
Remote Similarity	0.6748	NPC477238
Remote Similarity	0.6737	NPC327486
Remote Similarity	0.6737	NPC223174
Remote Similarity	0.6737	NPC327753
Remote Similarity	0.6667	NPC313552
Remote Similarity	0.6602	NPC263058
Remote Similarity	0.656	NPC94319
Remote Similarity	0.6505	NPC315969
Remote Similarity	0.6421	NPC291650
Remote Similarity	0.6421	NPC322801
Remote Similarity	0.6421	NPC129100
Remote Similarity	0.6389	NPC292345
Remote Similarity	0.6364	NPC61894
Remote Similarity	0.6364	NPC475603
Remote Similarity	0.6356	NPC59589
Remote Similarity	0.6336	NPC313657
Remote Similarity	0.633	NPC477729
Remote Similarity	0.6311	NPC63191
Remote Similarity	0.6311	NPC471202
Remote Similarity	0.6275	NPC314968
Remote Similarity	0.6275	NPC314772
Remote Similarity	0.625	NPC314466
Remote Similarity	0.625	NPC325750
Remote Similarity	0.6241	NPC262050
Remote Similarity	0.623	NPC314306
Remote Similarity	0.6179	NPC241597
Remote Similarity	0.6162	NPC476696
Remote Similarity	0.6162	NPC476694
Remote Similarity	0.6162	NPC476695
Remote Similarity	0.6154	NPC227622
Remote Similarity	0.6142	NPC305261
Remote Similarity	0.6111	NPC469363
Remote Similarity	0.61	NPC141325
Remote Similarity	0.61	NPC55274
Remote Similarity	0.6091	NPC275715
Remote Similarity	0.6081	NPC316244
Remote Similarity	0.6078	NPC476324
Remote Similarity	0.6078	NPC476130
Remote Similarity	0.6055	NPC477728
Remote Similarity	0.604	NPC476248
Remote Similarity	0.604	NPC138435
Remote Similarity	0.6	NPC313821
Remote Similarity	0.5979	NPC315980
Remote Similarity	0.5966	NPC55336
Remote Similarity	0.5962	NPC37681
Remote Similarity	0.596	NPC193280
Remote Similarity	0.596	NPC268922
Remote Similarity	0.596	NPC314273
Remote Similarity	0.595	NPC137453
Remote Similarity	0.5941	NPC474468
Remote Similarity	0.5929	NPC473604
Remote Similarity	0.5929	NPC182632
Remote Similarity	0.5929	NPC111567
Remote Similarity	0.5929	NPC309898
Remote Similarity	0.5929	NPC475125
Remote Similarity	0.5929	NPC186840
Remote Similarity	0.5929	NPC263545
Remote Similarity	0.5929	NPC473950
Remote Similarity	0.5929	NPC15851
Remote Similarity	0.5929	NPC473581
Remote Similarity	0.5929	NPC282705
Remote Similarity	0.5926	NPC155670
Remote Similarity	0.5926	NPC145748
Remote Similarity	0.5926	NPC95478
Remote Similarity	0.5923	NPC471262
Remote Similarity	0.5909	NPC315058
Remote Similarity	0.5896	NPC313962
Remote Similarity	0.5882	NPC477198
Remote Similarity	0.5872	NPC227051
Remote Similarity	0.5862	NPC189629
Remote Similarity	0.5859	NPC471418
Remote Similarity	0.5847	NPC271207
Remote Similarity	0.5847	NPC206711
Remote Similarity	0.5847	NPC225978
Remote Similarity	0.5847	NPC255175
Remote Similarity	0.5845	NPC304299
Remote Similarity	0.5845	NPC475278
Remote Similarity	0.5845	NPC475266
Remote Similarity	0.5845	NPC309450
Remote Similarity	0.5845	NPC247776
Remote Similarity	0.5841	NPC74672
Remote Similarity	0.5841	NPC43074
Remote Similarity	0.5841	NPC242503
Remote Similarity	0.5841	NPC139782
Remote Similarity	0.5841	NPC209047
Remote Similarity	0.5839	NPC318142
Remote Similarity	0.5833	NPC306462
Remote Similarity	0.5833	NPC22774
Remote Similarity	0.5833	NPC69669
Remote Similarity	0.5833	NPC218150
Remote Similarity	0.5833	NPC2432
Remote Similarity	0.5833	NPC150680
Remote Similarity	0.5826	NPC256570
Remote Similarity	0.5826	NPC156782
Remote Similarity	0.5826	NPC157353
Remote Similarity	0.5826	NPC262312
Remote Similarity	0.5826	NPC282088
Remote Similarity	0.5826	NPC23454
Remote Similarity	0.5826	NPC3568
Remote Similarity	0.5826	NPC192066
Remote Similarity	0.5826	NPC158445
Remote Similarity	0.5826	NPC70323
Remote Similarity	0.5826	NPC54961
Remote Similarity	0.5826	NPC35269
Remote Similarity	0.5826	NPC17290
Remote Similarity	0.582	NPC315426
Remote Similarity	0.582	NPC317534
Remote Similarity	0.5816	NPC76881
Remote Similarity	0.5816	NPC286851
Remote Similarity	0.5816	NPC190418
Remote Similarity	0.5816	NPC471761
Remote Similarity	0.5816	NPC303798
Remote Similarity	0.5816	NPC471760
Remote Similarity	0.5816	NPC12040
Remote Similarity	0.58	NPC474298
Remote Similarity	0.58	NPC473985
Remote Similarity	0.58	NPC28348
Remote Similarity	0.58	NPC67099
Remote Similarity	0.58	NPC472579
Remote Similarity	0.58	NPC475808
Remote Similarity	0.58	NPC474299
Remote Similarity	0.58	NPC250619
Remote Similarity	0.5794	NPC219340
Remote Similarity	0.5789	NPC471263
Remote Similarity	0.5743	NPC475694
Remote Similarity	0.5743	NPC211428
Remote Similarity	0.5743	NPC476291
Remote Similarity	0.5743	NPC473710
Remote Similarity	0.5743	NPC476285
Remote Similarity	0.5743	NPC478256
Remote Similarity	0.5741	NPC246005
Remote Similarity	0.5738	NPC201128
Remote Similarity	0.5728	NPC169085
Remote Similarity	0.5728	NPC39266
Remote Similarity	0.5728	NPC225748
Remote Similarity	0.5728	NPC9763
Remote Similarity	0.5726	NPC8098
Remote Similarity	0.5726	NPC45313
Remote Similarity	0.5726	NPC197294
Remote Similarity	0.5726	NPC183449
Remote Similarity	0.5714	NPC471892
Remote Similarity	0.5714	NPC223386
Remote Similarity	0.5714	NPC75435

Drug Structure

NPD8045 OpenBabel08211712032D 77 78 0 0 1 0 0 0 0 0999 V2000 -6.0622 1.5000 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 -5.1962 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 9.0000 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 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 8.5000 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 -0.5000 0.0000 C 0 0 0 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 10.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 3 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 -6.0622 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 8.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 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 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 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 -6.9282 10.0000 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 -6.0622 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 N 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -6.9282 3.0000 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 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 12.0000 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 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 7.0000 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 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 0.0000 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 13.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 12 37 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 2 1 1 0 0 0 15 31 1 0 0 0 0 15 40 1 0 0 0 0 16 3 1 1 0 0 0 16 34 1 0 0 0 0 16 41 1 0 0 0 0 17 32 1 0 0 0 0 17 58 1 0 0 0 0 18 42 2 3 0 0 0 18 47 1 0 0 0 0 19 10 1 1 0 0 0 19 30 1 0 0 0 0 19 44 1 0 0 0 0 20 9 1 6 0 0 0 20 33 1 0 0 0 0 20 43 1 0 0 0 0 21 13 1 1 0 0 0 21 26 1 0 0 0 0 21 60 1 0 0 0 0 22 14 1 1 0 0 0 22 28 1 0 0 0 0 22 59 1 0 0 0 0 23 43 2 3 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 36 1 0 0 0 0 24 42 1 6 0 0 0 25 29 1 0 0 0 0 25 35 1 0 0 0 0 25 39 1 6 0 0 0 26 27 1 0 0 0 0 26 49 1 6 0 0 0 27 50 1 1 0 0 0 28 29 1 0 0 0 0 28 61 1 6 0 0 0 29 58 1 1 0 0 0 30 38 2 0 0 0 0 30 51 1 0 0 0 0 31 44 2 3 0 0 0 31 52 1 0 0 0 0 32 40 2 3 0 0 0 32 53 1 0 0 0 0 33 41 2 3 0 0 0 33 54 1 0 0 0 0 34 55 2 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 1 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 45 66 1 0 0 0 0 46 67 1 0 0 0 0 47 68 1 0 0 0 0 48 69 1 0 0 0 0 49 70 1 0 0 0 0 50 71 1 0 0 0 0 51 72 1 0 0 0 0 52 73 1 0 0 0 0 53 74 1 0 0 0 0 54 75 1 0 0 0 0 56 76 1 0 0 0 0 57 77 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009863
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	439253
ChEBI
CAS Number

Drug Properties

Molecular Weight	880.44
ALogP	-6.4199
MLogP	2.67
XLogP	-5.553
HDA	25
HBD	15
Rotatable Bonds	43
TPSA	420.45
RO5 Violation	3