NPASS drugs

Drug Information

Drug ID:	NPD7917
Drug Name:
Molecular Formula:	C34H63N5O9
Canonical SMILES:	CC(C[C@@H]([C@H](CC(=N[C@H](C(=N[C@H]([C@H](CC(=O)O)O)CC(C)C)O)C)O)O)N=C([C@H](C(C)C)N=C([C@H](C(C)C)N=C(CC(C)C)O)O)O)C
Standard InCHI:	InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
Standard InCHIKey:	FAXGPCHRFPCXOO-LXTPJMTPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7917

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	55
0.1-0.2	1259
0.2-0.3	14388
0.3-0.4	8950
0.4-0.5	5514
0.5-0.6	597
0.6-0.7	104
0.7-0.8	17
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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	1.0	NPC315535
High Similarity	1.0	NPC478017
High Similarity	1.0	NPC315131
High Similarity	0.9861	NPC316242
Intermediate Similarity	0.8462	NPC473984
Intermediate Similarity	0.8072	NPC227051
Intermediate Similarity	0.7952	NPC155670
Intermediate Similarity	0.7952	NPC95478
Intermediate Similarity	0.7952	NPC145748
Intermediate Similarity	0.7949	NPC86064
Intermediate Similarity	0.7831	NPC477730
Intermediate Similarity	0.7821	NPC43219
Intermediate Similarity	0.7816	NPC477729
Intermediate Similarity	0.7662	NPC478256
Intermediate Similarity	0.7532	NPC473985
Intermediate Similarity	0.7532	NPC475808
Intermediate Similarity	0.7532	NPC474299
Intermediate Similarity	0.7532	NPC28348
Intermediate Similarity	0.7532	NPC474298
Intermediate Similarity	0.7471	NPC477728
Intermediate Similarity	0.7209	NPC47135
Intermediate Similarity	0.7111	NPC193386
Intermediate Similarity	0.7089	NPC472579
Remote Similarity	0.6988	NPC476324
Remote Similarity	0.6988	NPC476130
Remote Similarity	0.6977	NPC314466
Remote Similarity	0.6962	NPC195165
Remote Similarity	0.6962	NPC470110
Remote Similarity	0.6951	NPC138435
Remote Similarity	0.6947	NPC134504
Remote Similarity	0.6947	NPC47076
Remote Similarity	0.6892	NPC472578
Remote Similarity	0.6882	NPC315237
Remote Similarity	0.6835	NPC470109
Remote Similarity	0.6829	NPC477643
Remote Similarity	0.6829	NPC141325
Remote Similarity	0.6829	NPC477641
Remote Similarity	0.6829	NPC320865
Remote Similarity	0.679	NPC476285
Remote Similarity	0.6709	NPC470108
Remote Similarity	0.6707	NPC477200
Remote Similarity	0.6706	NPC472594
Remote Similarity	0.6667	NPC314273
Remote Similarity	0.6667	NPC193280
Remote Similarity	0.6633	NPC220234
Remote Similarity	0.6627	NPC474403
Remote Similarity	0.6602	NPC67009
Remote Similarity	0.6585	NPC476291
Remote Similarity	0.6585	NPC477642
Remote Similarity	0.6556	NPC320936
Remote Similarity	0.6538	NPC329305
Remote Similarity	0.6526	NPC270005
Remote Similarity	0.6526	NPC208537
Remote Similarity	0.65	NPC326651
Remote Similarity	0.65	NPC322319
Remote Similarity	0.65	NPC325117
Remote Similarity	0.6489	NPC39290
Remote Similarity	0.6489	NPC159369
Remote Similarity	0.6471	NPC472595
Remote Similarity	0.6444	NPC474312
Remote Similarity	0.6436	NPC124554
Remote Similarity	0.6436	NPC301148
Remote Similarity	0.6436	NPC5864
Remote Similarity	0.6429	NPC478015
Remote Similarity	0.6429	NPC478014
Remote Similarity	0.6429	NPC478016
Remote Similarity	0.6375	NPC314103
Remote Similarity	0.6373	NPC198344
Remote Similarity	0.6364	NPC321468
Remote Similarity	0.6364	NPC327748
Remote Similarity	0.6351	NPC270041
Remote Similarity	0.6329	NPC145627
Remote Similarity	0.6316	NPC317147
Remote Similarity	0.6311	NPC124549
Remote Similarity	0.6301	NPC322946
Remote Similarity	0.63	NPC234542
Remote Similarity	0.6296	NPC476330
Remote Similarity	0.6289	NPC226513
Remote Similarity	0.6286	NPC475150
Remote Similarity	0.6282	NPC329564
Remote Similarity	0.6282	NPC470363
Remote Similarity	0.6282	NPC327170
Remote Similarity	0.625	NPC80350
Remote Similarity	0.625	NPC37681
Remote Similarity	0.625	NPC474552
Remote Similarity	0.6239	NPC50694
Remote Similarity	0.6238	NPC473224
Remote Similarity	0.6226	NPC473578
Remote Similarity	0.6224	NPC470283
Remote Similarity	0.6211	NPC322966
Remote Similarity	0.618	NPC51695
Remote Similarity	0.618	NPC253703
Remote Similarity	0.618	NPC200085
Remote Similarity	0.618	NPC314858
Remote Similarity	0.6164	NPC90904
Remote Similarity	0.6163	NPC476248
Remote Similarity	0.6161	NPC477237
Remote Similarity	0.6154	NPC53858
Remote Similarity	0.6154	NPC254541
Remote Similarity	0.6154	NPC317143
Remote Similarity	0.6154	NPC320598
Remote Similarity	0.6154	NPC84128
Remote Similarity	0.6154	NPC316826
Remote Similarity	0.6154	NPC74035
Remote Similarity	0.6136	NPC330017
Remote Similarity	0.6132	NPC171734
Remote Similarity	0.6129	NPC476523
Remote Similarity	0.6129	NPC277918
Remote Similarity	0.6126	NPC201968
Remote Similarity	0.6125	NPC327252
Remote Similarity	0.6117	NPC227622
Remote Similarity	0.6111	NPC474702
Remote Similarity	0.6104	NPC318260
Remote Similarity	0.6098	NPC474402
Remote Similarity	0.6091	NPC471645
Remote Similarity	0.6076	NPC475821
Remote Similarity	0.6055	NPC469865
Remote Similarity	0.6053	NPC477238
Remote Similarity	0.6049	NPC145658
Remote Similarity	0.6047	NPC315897
Remote Similarity	0.6042	NPC292345
Remote Similarity	0.6026	NPC189301
Remote Similarity	0.6026	NPC176164
Remote Similarity	0.6022	NPC472351
Remote Similarity	0.6	NPC137327
Remote Similarity	0.6	NPC14537
Remote Similarity	0.6	NPC477644
Remote Similarity	0.5963	NPC476875
Remote Similarity	0.5952	NPC469925
Remote Similarity	0.5949	NPC321536
Remote Similarity	0.5946	NPC329181
Remote Similarity	0.5946	NPC319110
Remote Similarity	0.5943	NPC473252
Remote Similarity	0.5905	NPC476877
Remote Similarity	0.589	NPC131770
Remote Similarity	0.589	NPC200618
Remote Similarity	0.5888	NPC137453
Remote Similarity	0.5888	NPC475800
Remote Similarity	0.5882	NPC126779
Remote Similarity	0.5882	NPC319007
Remote Similarity	0.5876	NPC470284
Remote Similarity	0.5875	NPC143722
Remote Similarity	0.5875	NPC472020
Remote Similarity	0.5875	NPC472019
Remote Similarity	0.5875	NPC226602
Remote Similarity	0.5875	NPC471129
Remote Similarity	0.587	NPC23984
Remote Similarity	0.5851	NPC323180
Remote Similarity	0.5849	NPC128303
Remote Similarity	0.5849	NPC323720
Remote Similarity	0.5844	NPC322573
Remote Similarity	0.5843	NPC228411
Remote Similarity	0.5833	NPC118524
Remote Similarity	0.5833	NPC135043
Remote Similarity	0.5833	NPC315525
Remote Similarity	0.5824	NPC469492
Remote Similarity	0.5816	NPC474593
Remote Similarity	0.5816	NPC475801
Remote Similarity	0.581	NPC72401
Remote Similarity	0.581	NPC325339
Remote Similarity	0.5806	NPC246005
Remote Similarity	0.5802	NPC472021
Remote Similarity	0.5794	NPC476876
Remote Similarity	0.5794	NPC241394
Remote Similarity	0.5794	NPC475918
Remote Similarity	0.5789	NPC263065
Remote Similarity	0.5789	NPC477199
Remote Similarity	0.5789	NPC189178
Remote Similarity	0.5789	NPC175419
Remote Similarity	0.5784	NPC473597
Remote Similarity	0.5783	NPC41429
Remote Similarity	0.578	NPC474725
Remote Similarity	0.5776	NPC160688
Remote Similarity	0.5769	NPC233932
Remote Similarity	0.5765	NPC306696
Remote Similarity	0.5763	NPC470654
Remote Similarity	0.5763	NPC470653
Remote Similarity	0.5763	NPC470650
Remote Similarity	0.5761	NPC469517
Remote Similarity	0.5758	NPC474576
Remote Similarity	0.5755	NPC474563
Remote Similarity	0.5753	NPC324004
Remote Similarity	0.5753	NPC21844
Remote Similarity	0.5753	NPC289484
Remote Similarity	0.5753	NPC319709
Remote Similarity	0.5753	NPC328497
Remote Similarity	0.575	NPC473599
Remote Similarity	0.5747	NPC170963
Remote Similarity	0.5747	NPC470268
Remote Similarity	0.5747	NPC306973
Remote Similarity	0.5747	NPC126366
Remote Similarity	0.5747	NPC114640
Remote Similarity	0.5747	NPC33267
Remote Similarity	0.5747	NPC169976
Remote Similarity	0.5747	NPC324165
Remote Similarity	0.5732	NPC469923
Remote Similarity	0.5714	NPC191774
Remote Similarity	0.5714	NPC477145
Remote Similarity	0.5714	NPC316889
Remote Similarity	0.5714	NPC473741

Drug Structure

NPD7917 OpenBabel08211712032D 56 55 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 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 -2.5981 -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 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 -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 3.4641 -3.0000 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 2.5981 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 -0.8660 -4.5000 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 -5.1962 1.0000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 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 -1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 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 2.5981 -0.5000 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 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 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 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 -6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 22 11 1 6 0 0 0 22 32 1 0 0 0 0 22 35 1 0 0 0 0 23 12 1 6 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 13 1 1 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 25 15 1 1 0 0 0 25 40 1 0 0 0 0 26 16 1 6 0 0 0 26 41 1 0 0 0 0 27 38 2 3 0 0 0 27 42 1 0 0 0 0 28 35 2 3 0 0 0 28 43 1 0 0 0 0 29 44 2 0 0 0 0 29 45 1 0 0 0 0 30 20 1 1 0 0 0 30 34 1 0 0 0 0 30 38 1 0 0 0 0 31 21 1 6 0 0 0 31 33 1 0 0 0 0 31 39 1 0 0 0 0 32 36 2 3 0 0 0 32 46 1 0 0 0 0 33 37 2 3 0 0 0 33 47 1 0 0 0 0 34 39 2 3 0 0 0 34 48 1 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 43 52 1 0 0 0 0 45 53 1 0 0 0 0 46 54 1 0 0 0 0 47 55 1 0 0 0 0 48 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000534
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5478883
ChEBI
CAS Number

Drug Properties

Molecular Weight	685.46
ALogP	1.0659
MLogP	3.66
XLogP	4.268
HDA	14
HBD	8
Rotatable Bonds	41
TPSA	240.71
RO5 Violation	3