NPASS drugs

Drug Information

Drug ID:	NPD5252
Drug Name:
Molecular Formula:	C22H30N2
Canonical SMILES:	CC(N1CCN(CC1)C(Cc1ccccc1)C)Cc1ccccc1
Standard InCHI:	InChI=1S/C22H30N2/c1-19(17-21-9-5-3-6-10-21)23-13-15-24(16-14-23)20(2)18-22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3
Standard InCHIKey:	VIYHGODXJCNFCQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5252

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	273
0.1-0.2	2089
0.2-0.3	9342
0.3-0.4	12605
0.4-0.5	5119
0.5-0.6	1180
0.6-0.7	246
0.7-0.8	31
0.8-0.85	4
0.85-0.9	1
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
High Similarity	0.875	NPC470926
Intermediate Similarity	0.8247	NPC473418
Intermediate Similarity	0.8235	NPC231986
Intermediate Similarity	0.8065	NPC329430
Intermediate Similarity	0.8046	NPC104070
Intermediate Similarity	0.7938	NPC239854
Intermediate Similarity	0.7938	NPC291610
Intermediate Similarity	0.7857	NPC271642
Intermediate Similarity	0.7841	NPC119677
Intermediate Similarity	0.7753	NPC169016
Intermediate Similarity	0.7738	NPC98976
Intermediate Similarity	0.7647	NPC139658
Intermediate Similarity	0.7619	NPC113000
Intermediate Similarity	0.7619	NPC122327
Intermediate Similarity	0.7619	NPC112609
Intermediate Similarity	0.7525	NPC167336
Intermediate Similarity	0.7475	NPC474582
Intermediate Similarity	0.7391	NPC258046
Intermediate Similarity	0.7363	NPC133162
Intermediate Similarity	0.7356	NPC325662
Intermediate Similarity	0.7356	NPC98269
Intermediate Similarity	0.7356	NPC290638
Intermediate Similarity	0.7353	NPC474695
Intermediate Similarity	0.7312	NPC17497
Intermediate Similarity	0.7312	NPC305602
Intermediate Similarity	0.7294	NPC244738
Intermediate Similarity	0.7273	NPC12857
Intermediate Similarity	0.7262	NPC229235
Intermediate Similarity	0.7253	NPC474088
Intermediate Similarity	0.725	NPC22786
Intermediate Similarity	0.7238	NPC292758
Intermediate Similarity	0.7238	NPC65855
Intermediate Similarity	0.7216	NPC322040
Intermediate Similarity	0.7204	NPC203076
Intermediate Similarity	0.7172	NPC311242
Intermediate Similarity	0.7126	NPC276699
Remote Similarity	0.6964	NPC220698
Remote Similarity	0.6947	NPC60408
Remote Similarity	0.6939	NPC473661
Remote Similarity	0.6937	NPC470544
Remote Similarity	0.693	NPC475915
Remote Similarity	0.6914	NPC246588
Remote Similarity	0.6914	NPC210849
Remote Similarity	0.6875	NPC36357
Remote Similarity	0.6875	NPC470545
Remote Similarity	0.6875	NPC114327
Remote Similarity	0.6869	NPC7067
Remote Similarity	0.686	NPC219246
Remote Similarity	0.6832	NPC472258
Remote Similarity	0.6818	NPC299134
Remote Similarity	0.6814	NPC470546
Remote Similarity	0.6814	NPC264580
Remote Similarity	0.68	NPC161972
Remote Similarity	0.68	NPC108339
Remote Similarity	0.68	NPC303045
Remote Similarity	0.6792	NPC45033
Remote Similarity	0.6771	NPC473031
Remote Similarity	0.6765	NPC322598
Remote Similarity	0.6762	NPC469974
Remote Similarity	0.675	NPC120441
Remote Similarity	0.675	NPC300345
Remote Similarity	0.675	NPC65873
Remote Similarity	0.675	NPC212114
Remote Similarity	0.6747	NPC113670
Remote Similarity	0.6735	NPC172128
Remote Similarity	0.6733	NPC25565
Remote Similarity	0.6733	NPC471320
Remote Similarity	0.6733	NPC471319
Remote Similarity	0.6726	NPC192209
Remote Similarity	0.6706	NPC267443
Remote Similarity	0.6701	NPC12429
Remote Similarity	0.6667	NPC475439
Remote Similarity	0.6667	NPC226438
Remote Similarity	0.6667	NPC473501
Remote Similarity	0.6667	NPC291066
Remote Similarity	0.6667	NPC296163
Remote Similarity	0.6638	NPC314192
Remote Similarity	0.6638	NPC71684
Remote Similarity	0.6636	NPC473498
Remote Similarity	0.6635	NPC214200
Remote Similarity	0.6635	NPC228400
Remote Similarity	0.6633	NPC470877
Remote Similarity	0.6627	NPC71009
Remote Similarity	0.6627	NPC200745
Remote Similarity	0.6625	NPC269586
Remote Similarity	0.6625	NPC198841
Remote Similarity	0.6607	NPC246904
Remote Similarity	0.6598	NPC471638
Remote Similarity	0.6596	NPC14326
Remote Similarity	0.6579	NPC313449
Remote Similarity	0.6566	NPC74936
Remote Similarity	0.6566	NPC209764
Remote Similarity	0.6566	NPC141139
Remote Similarity	0.6566	NPC159178
Remote Similarity	0.6566	NPC121872
Remote Similarity	0.6566	NPC471307
Remote Similarity	0.6566	NPC78041
Remote Similarity	0.6559	NPC475573
Remote Similarity	0.6559	NPC475289
Remote Similarity	0.6552	NPC213570
Remote Similarity	0.6552	NPC139416
Remote Similarity	0.6552	NPC246822
Remote Similarity	0.6552	NPC27833
Remote Similarity	0.6549	NPC473573
Remote Similarity	0.6548	NPC50266
Remote Similarity	0.6535	NPC469330
Remote Similarity	0.6518	NPC187036
Remote Similarity	0.6517	NPC54269
Remote Similarity	0.6514	NPC77294
Remote Similarity	0.6506	NPC248705
Remote Similarity	0.6506	NPC150196
Remote Similarity	0.6506	NPC310758
Remote Similarity	0.6506	NPC54368
Remote Similarity	0.6506	NPC238023
Remote Similarity	0.6506	NPC135924
Remote Similarity	0.6504	NPC257390
Remote Similarity	0.65	NPC149436
Remote Similarity	0.65	NPC245259
Remote Similarity	0.65	NPC277704
Remote Similarity	0.6477	NPC72670
Remote Similarity	0.6471	NPC198023
Remote Similarity	0.6471	NPC155172
Remote Similarity	0.6471	NPC307020
Remote Similarity	0.6471	NPC256452
Remote Similarity	0.6471	NPC32312
Remote Similarity	0.6463	NPC8235
Remote Similarity	0.646	NPC33742
Remote Similarity	0.6455	NPC24777
Remote Similarity	0.6452	NPC159661
Remote Similarity	0.6449	NPC275467
Remote Similarity	0.6429	NPC29680
Remote Similarity	0.6413	NPC3190
Remote Similarity	0.6413	NPC249018
Remote Similarity	0.641	NPC302169
Remote Similarity	0.6404	NPC280135
Remote Similarity	0.6404	NPC158028
Remote Similarity	0.6404	NPC135433
Remote Similarity	0.6404	NPC226999
Remote Similarity	0.6404	NPC288232
Remote Similarity	0.6404	NPC193578
Remote Similarity	0.6404	NPC39799
Remote Similarity	0.6404	NPC1008
Remote Similarity	0.6404	NPC87099
Remote Similarity	0.64	NPC191444
Remote Similarity	0.64	NPC316108
Remote Similarity	0.6395	NPC36440
Remote Similarity	0.6395	NPC178527
Remote Similarity	0.6393	NPC111428
Remote Similarity	0.6393	NPC473322
Remote Similarity	0.6392	NPC3210
Remote Similarity	0.6389	NPC211551
Remote Similarity	0.6386	NPC147062
Remote Similarity	0.6386	NPC169110
Remote Similarity	0.6383	NPC315216
Remote Similarity	0.6374	NPC307195
Remote Similarity	0.6373	NPC71140
Remote Similarity	0.6373	NPC471309
Remote Similarity	0.6373	NPC474974
Remote Similarity	0.6372	NPC35850
Remote Similarity	0.6372	NPC276949
Remote Similarity	0.6364	NPC200936
Remote Similarity	0.6364	NPC262393
Remote Similarity	0.6364	NPC473206
Remote Similarity	0.6364	NPC302790
Remote Similarity	0.6364	NPC252794
Remote Similarity	0.6353	NPC88566
Remote Similarity	0.6353	NPC45756
Remote Similarity	0.6348	NPC14672
Remote Similarity	0.6348	NPC285926
Remote Similarity	0.6348	NPC315276
Remote Similarity	0.6341	NPC473417
Remote Similarity	0.6333	NPC285394
Remote Similarity	0.6321	NPC316797
Remote Similarity	0.6311	NPC478079
Remote Similarity	0.6311	NPC58674
Remote Similarity	0.6306	NPC158854
Remote Similarity	0.63	NPC176858
Remote Similarity	0.6296	NPC224610
Remote Similarity	0.6296	NPC194390
Remote Similarity	0.6296	NPC113326
Remote Similarity	0.6296	NPC88267
Remote Similarity	0.6292	NPC263385
Remote Similarity	0.6292	NPC251490
Remote Similarity	0.629	NPC255447
Remote Similarity	0.6271	NPC476990
Remote Similarity	0.6271	NPC200964
Remote Similarity	0.6265	NPC64270
Remote Similarity	0.6264	NPC96835
Remote Similarity	0.6264	NPC258492
Remote Similarity	0.6262	NPC329375
Remote Similarity	0.625	NPC319579
Remote Similarity	0.6239	NPC476198
Remote Similarity	0.6239	NPC320656
Remote Similarity	0.6237	NPC9796
Remote Similarity	0.6235	NPC66517
Remote Similarity	0.623	NPC136453
Remote Similarity	0.6218	NPC202521
Remote Similarity	0.6214	NPC291070
Remote Similarity	0.6214	NPC246757
Remote Similarity	0.621	NPC200589

Drug Structure

NPD5252 OpenBabel08211706322D 24 26 0 0 1 0 0 0 0 0999 V2000 2.5981 -2.5000 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 6.0622 -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 5.1962 -3.0000 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 -3.4641 2.0000 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 4.3301 -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 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 -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 -0.0000 -1.0000 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 -1.0000 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 3 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001971
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	94352
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.24
ALogP	0.1994
MLogP	3.66
XLogP	8.002
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	6.48
RO5 Violation	1