NPASS drugs

Drug Information

Drug ID:	NPD4278
Drug Name:
Molecular Formula:	C20H38N6O4
Canonical SMILES:	O=C[C@@H](N=C([C@@H](N=C([C@@H](N=C(O)C)CC(C)C)O)CC(C)C)O)CCCNC(=N)N
Standard InCHI:	InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1
Standard InCHIKey:	GDBQQVLCIARPGH-ULQDDVLXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4278

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	62
0.1-0.2	11541
0.2-0.3	15576
0.3-0.4	2803
0.4-0.5	641
0.5-0.6	228
0.6-0.7	36
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC191774
Intermediate Similarity	0.7662	NPC328457
Intermediate Similarity	0.7179	NPC133183
Remote Similarity	0.6974	NPC103130
Remote Similarity	0.6974	NPC226453
Remote Similarity	0.6892	NPC327748
Remote Similarity	0.6892	NPC321468
Remote Similarity	0.6883	NPC278881
Remote Similarity	0.68	NPC329564
Remote Similarity	0.68	NPC327170
Remote Similarity	0.6795	NPC327985
Remote Similarity	0.675	NPC472579
Remote Similarity	0.6667	NPC316826
Remote Similarity	0.6667	NPC317143
Remote Similarity	0.6622	NPC317147
Remote Similarity	0.6494	NPC118429
Remote Similarity	0.6494	NPC314510
Remote Similarity	0.64	NPC318260
Remote Similarity	0.6338	NPC80350
Remote Similarity	0.6292	NPC314466
Remote Similarity	0.6265	NPC478256
Remote Similarity	0.6235	NPC476248
Remote Similarity	0.6234	NPC254541
Remote Similarity	0.6234	NPC321536
Remote Similarity	0.6234	NPC320598
Remote Similarity	0.6222	NPC84128
Remote Similarity	0.6222	NPC53858
Remote Similarity	0.622	NPC250953
Remote Similarity	0.6216	NPC316889
Remote Similarity	0.6216	NPC321118
Remote Similarity	0.6136	NPC37681
Remote Similarity	0.6118	NPC315897
Remote Similarity	0.6104	NPC176164
Remote Similarity	0.6104	NPC472578
Remote Similarity	0.6104	NPC189301
Remote Similarity	0.6087	NPC472351
Remote Similarity	0.6049	NPC41429
Remote Similarity	0.6024	NPC470110
Remote Similarity	0.602	NPC301010
Remote Similarity	0.5976	NPC325534
Remote Similarity	0.596	NPC280066
Remote Similarity	0.5952	NPC126779
Remote Similarity	0.5949	NPC143722
Remote Similarity	0.5946	NPC322946
Remote Similarity	0.5938	NPC320057
Remote Similarity	0.5934	NPC23984
Remote Similarity	0.5904	NPC470109
Remote Similarity	0.5889	NPC31756
Remote Similarity	0.5882	NPC476285
Remote Similarity	0.5862	NPC43219
Remote Similarity	0.5862	NPC138435
Remote Similarity	0.5854	NPC262615
Remote Similarity	0.5844	NPC38463
Remote Similarity	0.5844	NPC325985
Remote Similarity	0.5833	NPC304454
Remote Similarity	0.5824	NPC476117
Remote Similarity	0.5824	NPC476156
Remote Similarity	0.5824	NPC476137
Remote Similarity	0.5824	NPC476243
Remote Similarity	0.5823	NPC476537
Remote Similarity	0.5823	NPC216415
Remote Similarity	0.5795	NPC86064
Remote Similarity	0.5784	NPC472736
Remote Similarity	0.5783	NPC470108
Remote Similarity	0.5778	NPC316242
Remote Similarity	0.5773	NPC155230
Remote Similarity	0.5769	NPC278209
Remote Similarity	0.5761	NPC476302
Remote Similarity	0.5755	NPC128303
Remote Similarity	0.5747	NPC141325
Remote Similarity	0.5732	NPC313420
Remote Similarity	0.573	NPC476324
Remote Similarity	0.573	NPC476130
Remote Similarity	0.5714	NPC315535
Remote Similarity	0.5714	NPC478017
Remote Similarity	0.5714	NPC475801
Remote Similarity	0.5714	NPC322573
Remote Similarity	0.5714	NPC304455
Remote Similarity	0.5714	NPC312315
Remote Similarity	0.5714	NPC474593
Remote Similarity	0.5714	NPC315131
Remote Similarity	0.5714	NPC259586
Remote Similarity	0.5714	NPC471258
Remote Similarity	0.5701	NPC241394
Remote Similarity	0.57	NPC216278
Remote Similarity	0.5699	NPC6902
Remote Similarity	0.5698	NPC476291
Remote Similarity	0.5686	NPC471257
Remote Similarity	0.5682	NPC161774
Remote Similarity	0.5682	NPC266888
Remote Similarity	0.5682	NPC256312
Remote Similarity	0.5676	NPC328378
Remote Similarity	0.5676	NPC245027
Remote Similarity	0.5676	NPC162620
Remote Similarity	0.5676	NPC62045
Remote Similarity	0.5667	NPC472594
Remote Similarity	0.5664	NPC470621
Remote Similarity	0.5664	NPC222481
Remote Similarity	0.5663	NPC174304
Remote Similarity	0.5663	NPC325597
Remote Similarity	0.5658	NPC245768
Remote Similarity	0.5658	NPC137327
Remote Similarity	0.5657	NPC474576
Remote Similarity	0.5647	NPC319046
Remote Similarity	0.5647	NPC81647
Remote Similarity	0.5638	NPC235078
Remote Similarity	0.5635	NPC314835
Remote Similarity	0.5625	NPC477539
Remote Similarity	0.5618	NPC327272
Remote Similarity	0.5612	NPC275715
Remote Similarity	0.56	NPC173763
Remote Similarity	0.56	NPC471098
Remote Similarity	0.56	NPC62263

Drug Structure

NPD4278 OpenBabel08211704332D 37 36 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 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 1.7321 0.0000 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 -4.3301 -1.5000 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 1.7321 -3.0000 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 -3.5000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -1.7321 -2.0000 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 -7.7942 -1.5000 0.0000 C 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 -8.6603 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 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 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 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 -1.7321 -3.0000 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 -8.6603 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 -2.5981 -3.5000 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 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 27 2 0 0 0 0 14 24 2 3 0 0 0 14 28 1 0 0 0 0 15 7 1 6 0 0 0 15 25 1 0 0 0 0 16 9 1 1 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 10 1 6 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 25 2 3 0 0 0 18 29 1 0 0 0 0 19 26 2 3 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000288
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72429
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.30
ALogP	-0.2755
MLogP	2.56
XLogP	2.738
HDA	10
HBD	6
Rotatable Bonds	24
TPSA	176.74
RO5 Violation	2