NPASS drugs

Drug Information

Drug ID:	NPD3176
Drug Name:
Molecular Formula:	C18H31N3O4
Canonical SMILES:	OC(=O)C[C@H](N=C(CN1CCC[C@H](C1=O)CCC1CCNCC1)O)C
Standard InCHI:	InChI=1S/C18H31N3O4/c1-13(11-17(23)24)20-16(22)12-21-10-2-3-15(18(21)25)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
Standard InCHIKey:	SFFMYDBKYYBJRY-HIFRSBDPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3176

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	63
0.1-0.2	3799
0.2-0.3	16984
0.3-0.4	8395
0.4-0.5	1316
0.5-0.6	287
0.6-0.7	46
0.7-0.8	0
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
Remote Similarity	0.6882	NPC472351
Remote Similarity	0.6869	NPC280066
Remote Similarity	0.6768	NPC301010
Remote Similarity	0.6739	NPC23984
Remote Similarity	0.6702	NPC124359
Remote Similarity	0.6667	NPC84128
Remote Similarity	0.6667	NPC53858
Remote Similarity	0.6444	NPC327272
Remote Similarity	0.6441	NPC477518
Remote Similarity	0.6429	NPC168017
Remote Similarity	0.6421	NPC235078
Remote Similarity	0.6364	NPC68043
Remote Similarity	0.6364	NPC322966
Remote Similarity	0.6364	NPC266383
Remote Similarity	0.6364	NPC290231
Remote Similarity	0.6364	NPC180401
Remote Similarity	0.6364	NPC206241
Remote Similarity	0.6364	NPC271803
Remote Similarity	0.6364	NPC48448
Remote Similarity	0.63	NPC178632
Remote Similarity	0.6293	NPC477237
Remote Similarity	0.6265	NPC327170
Remote Similarity	0.6265	NPC329564
Remote Similarity	0.6239	NPC241394
Remote Similarity	0.6207	NPC470109
Remote Similarity	0.6196	NPC80447
Remote Similarity	0.619	NPC472736
Remote Similarity	0.6186	NPC477238
Remote Similarity	0.6147	NPC128303
Remote Similarity	0.6145	NPC327748
Remote Similarity	0.6145	NPC317143
Remote Similarity	0.6145	NPC321468
Remote Similarity	0.6145	NPC316826
Remote Similarity	0.6136	NPC470110
Remote Similarity	0.6132	NPC220234
Remote Similarity	0.6098	NPC318260
Remote Similarity	0.6098	NPC317147
Remote Similarity	0.6092	NPC470108
Remote Similarity	0.6078	NPC476019
Remote Similarity	0.6048	NPC313657
Remote Similarity	0.6024	NPC189301
Remote Similarity	0.6024	NPC176164
Remote Similarity	0.6019	NPC471098
Remote Similarity	0.6019	NPC173763
Remote Similarity	0.6019	NPC62263
Remote Similarity	0.6	NPC117829
Remote Similarity	0.598	NPC474593
Remote Similarity	0.598	NPC475801
Remote Similarity	0.5978	NPC266888
Remote Similarity	0.5978	NPC161774
Remote Similarity	0.5978	NPC209156
Remote Similarity	0.5978	NPC256312
Remote Similarity	0.596	NPC277918
Remote Similarity	0.5955	NPC250953
Remote Similarity	0.5952	NPC64250
Remote Similarity	0.5952	NPC276928
Remote Similarity	0.5952	NPC268927
Remote Similarity	0.5952	NPC254541
Remote Similarity	0.5943	NPC47076
Remote Similarity	0.5943	NPC134504
Remote Similarity	0.5941	NPC304454
Remote Similarity	0.5934	NPC306973
Remote Similarity	0.593	NPC105297
Remote Similarity	0.5929	NPC469388
Remote Similarity	0.5929	NPC472737
Remote Similarity	0.5929	NPC469389
Remote Similarity	0.5922	NPC474576
Remote Similarity	0.5904	NPC278209
Remote Similarity	0.5889	NPC322274
Remote Similarity	0.5889	NPC15864
Remote Similarity	0.587	NPC315897
Remote Similarity	0.5862	NPC57420
Remote Similarity	0.5856	NPC323720
Remote Similarity	0.5841	NPC15413
Remote Similarity	0.5818	NPC5864
Remote Similarity	0.5818	NPC301148
Remote Similarity	0.5818	NPC124554
Remote Similarity	0.5806	NPC208657
Remote Similarity	0.5806	NPC320221
Remote Similarity	0.5795	NPC128559
Remote Similarity	0.5778	NPC306696
Remote Similarity	0.5765	NPC320598
Remote Similarity	0.5761	NPC196007
Remote Similarity	0.5761	NPC76297
Remote Similarity	0.5761	NPC214532
Remote Similarity	0.5732	NPC321118
Remote Similarity	0.5732	NPC316889
Remote Similarity	0.5729	NPC191774
Remote Similarity	0.5714	NPC124549
Remote Similarity	0.5714	NPC315237
Remote Similarity	0.5714	NPC470783
Remote Similarity	0.5688	NPC475188
Remote Similarity	0.5684	NPC477002
Remote Similarity	0.567	NPC312315
Remote Similarity	0.5657	NPC6902
Remote Similarity	0.5656	NPC315188
Remote Similarity	0.5648	NPC473597
Remote Similarity	0.5644	NPC116881
Remote Similarity	0.5644	NPC57163
Remote Similarity	0.5632	NPC314510
Remote Similarity	0.563	NPC142761
Remote Similarity	0.5625	NPC198344
Remote Similarity	0.5619	NPC17143
Remote Similarity	0.5619	NPC47230
Remote Similarity	0.5618	NPC262615
Remote Similarity	0.5604	NPC107224

Drug Structure

NPD3176 OpenBabel08211702562D 28 29 0 0 1 0 0 0 0 0999 V2000 3.4641 -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 -1.7321 -1.0000 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 -2.5981 0.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 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 -5.1962 2.0000 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 4.3301 0.5000 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 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 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 1 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 4.3301 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 -6.0622 1.5000 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 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 -6.9282 2.0000 0.0000 H 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 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 1 1 1 0 0 0 13 20 1 0 0 0 0 15 5 1 1 0 0 0 15 18 1 0 0 0 0 16 20 2 3 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003949
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177831
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.23
ALogP	-2.168
MLogP	2.67
XLogP	0.993
HDA	7
HBD	3
Rotatable Bonds	11
TPSA	102.23
RO5 Violation	0