NPASS drugs

Drug Information

Drug ID:	NPD4825
Drug Name:
Molecular Formula:	C21H38N6O4
Canonical SMILES:	NC(=N)NCCCN=C([C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)O
Standard InCHI:	InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
Standard InCHIKey:	CDPROXZBMHOBTQ-SJORKVTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4825

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	86
0.1-0.2	4374
0.2-0.3	18154
0.3-0.4	6856
0.4-0.5	1053
0.5-0.6	331
0.6-0.7	33
0.7-0.8	3
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	0.7143	NPC472351
Intermediate Similarity	0.7113	NPC84128
Intermediate Similarity	0.7113	NPC53858
Remote Similarity	0.6837	NPC23984
Remote Similarity	0.6792	NPC280066
Remote Similarity	0.6759	NPC472736
Remote Similarity	0.6701	NPC191774
Remote Similarity	0.6698	NPC301010
Remote Similarity	0.6667	NPC477518
Remote Similarity	0.6535	NPC235078
Remote Similarity	0.6484	NPC278881
Remote Similarity	0.6421	NPC328457
Remote Similarity	0.6396	NPC475188
Remote Similarity	0.6396	NPC220234
Remote Similarity	0.6393	NPC477237
Remote Similarity	0.6381	NPC304454
Remote Similarity	0.6348	NPC241394
Remote Similarity	0.6343	NPC132636
Remote Similarity	0.629	NPC477238
Remote Similarity	0.6261	NPC128303
Remote Similarity	0.6224	NPC327272
Remote Similarity	0.6147	NPC471098
Remote Similarity	0.6147	NPC62263
Remote Similarity	0.6147	NPC173763
Remote Similarity	0.6126	NPC117829
Remote Similarity	0.6121	NPC323720
Remote Similarity	0.6087	NPC301148
Remote Similarity	0.6087	NPC5864
Remote Similarity	0.6087	NPC124554
Remote Similarity	0.6071	NPC47076
Remote Similarity	0.6071	NPC134504
Remote Similarity	0.6055	NPC474576
Remote Similarity	0.605	NPC472737
Remote Similarity	0.605	NPC469388
Remote Similarity	0.605	NPC469389
Remote Similarity	0.6042	NPC133183
Remote Similarity	0.5983	NPC124549
Remote Similarity	0.5971	NPC142761
Remote Similarity	0.5963	NPC475801
Remote Similarity	0.5963	NPC474593
Remote Similarity	0.596	NPC266888
Remote Similarity	0.596	NPC256312
Remote Similarity	0.596	NPC209156
Remote Similarity	0.596	NPC161774
Remote Similarity	0.5957	NPC314114
Remote Similarity	0.5946	NPC1390
Remote Similarity	0.5946	NPC62104
Remote Similarity	0.5934	NPC320598
Remote Similarity	0.5934	NPC276928
Remote Similarity	0.5934	NPC64250
Remote Similarity	0.5934	NPC268927
Remote Similarity	0.5915	NPC311658
Remote Similarity	0.5909	NPC313657
Remote Similarity	0.5897	NPC198344
Remote Similarity	0.5872	NPC275715
Remote Similarity	0.5872	NPC322966
Remote Similarity	0.587	NPC329564
Remote Similarity	0.587	NPC327170
Remote Similarity	0.5851	NPC226453
Remote Similarity	0.5851	NPC103130
Remote Similarity	0.5849	NPC124359
Remote Similarity	0.5833	NPC171734
Remote Similarity	0.5833	NPC67009
Remote Similarity	0.5833	NPC477937
Remote Similarity	0.5809	NPC477400
Remote Similarity	0.5806	NPC259586
Remote Similarity	0.58	NPC320221
Remote Similarity	0.5789	NPC22883
Remote Similarity	0.5789	NPC473597
Remote Similarity	0.5789	NPC5719
Remote Similarity	0.5789	NPC217804
Remote Similarity	0.5789	NPC210377
Remote Similarity	0.5781	NPC315188
Remote Similarity	0.578	NPC473495
Remote Similarity	0.5773	NPC470110
Remote Similarity	0.5769	NPC476156
Remote Similarity	0.5769	NPC476137
Remote Similarity	0.5769	NPC476117
Remote Similarity	0.5769	NPC476243
Remote Similarity	0.5761	NPC321468
Remote Similarity	0.5761	NPC317143
Remote Similarity	0.5761	NPC254541
Remote Similarity	0.5761	NPC327748
Remote Similarity	0.5761	NPC316826
Remote Similarity	0.576	NPC222481
Remote Similarity	0.576	NPC470621
Remote Similarity	0.5758	NPC196007
Remote Similarity	0.5758	NPC76297
Remote Similarity	0.5758	NPC214532
Remote Similarity	0.5752	NPC15068
Remote Similarity	0.5729	NPC327985
Remote Similarity	0.5725	NPC314835
Remote Similarity	0.5714	NPC322274
Remote Similarity	0.5714	NPC15864
Remote Similarity	0.5714	NPC476302
Remote Similarity	0.5714	NPC63040
Remote Similarity	0.57	NPC315897
Remote Similarity	0.5692	NPC71684
Remote Similarity	0.5678	NPC471258
Remote Similarity	0.5673	NPC312315
Remote Similarity	0.5673	NPC31756
Remote Similarity	0.567	NPC470109
Remote Similarity	0.5667	NPC324850
Remote Similarity	0.5664	NPC477519
Remote Similarity	0.566	NPC284456
Remote Similarity	0.566	NPC6902
Remote Similarity	0.566	NPC184473
Remote Similarity	0.5652	NPC176164
Remote Similarity	0.5652	NPC189301
Remote Similarity	0.5641	NPC198254
Remote Similarity	0.5641	NPC274198
Remote Similarity	0.5641	NPC276506
Remote Similarity	0.5638	NPC473580
Remote Similarity	0.5636	NPC168017
Remote Similarity	0.5631	NPC59867
Remote Similarity	0.5625	NPC476019
Remote Similarity	0.5625	NPC477538
Remote Similarity	0.5625	NPC469899
Remote Similarity	0.5612	NPC81647
Remote Similarity	0.5612	NPC250953
Remote Similarity	0.5603	NPC477399
Remote Similarity	0.5603	NPC477401
Remote Similarity	0.56	NPC306973

Drug Structure

NPD4825 OpenBabel08211705272D 38 39 0 0 1 0 0 0 0 0999 V2000 4.3301 2.5000 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 3.4641 3.0000 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 -0.8660 1.5000 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 3.4641 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 -1.7321 0.0000 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 0.0000 1.0000 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 -1.5000 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 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 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 -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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 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 -4.3301 -0.5000 0.0000 N 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 0.0000 -0.0000 0.0000 N 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 4.3301 -1.5000 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 0.8660 -1.5000 0.0000 O 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 -5.1962 -3.0000 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 -5.1962 0.0000 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 5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 16 13 1 1 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 6 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 24 2 3 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 20 31 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004244
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	66005
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.30
ALogP	-4.1068
MLogP	2.67
XLogP	0.204
HDA	10
HBD	6
Rotatable Bonds	16
TPSA	164.13
RO5 Violation	2