NPASS drugs

Drug Information

Drug ID:	NPD4701
Drug Name:
Molecular Formula:	C21H29N
Canonical SMILES:	CC(N(C(C)C)CCC(c1ccccc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3
Standard InCHIKey:	YBJKOPHEJOMRMN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4701

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	250
0.1-0.2	1569
0.2-0.3	7442
0.3-0.4	13371
0.4-0.5	6555
0.5-0.6	1362
0.6-0.7	262
0.7-0.8	73
0.8-0.85	4
0.85-0.9	2
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	0.8875	NPC231986
High Similarity	0.8721	NPC470926
Intermediate Similarity	0.8118	NPC133162
Intermediate Similarity	0.8025	NPC271642
Intermediate Similarity	0.8022	NPC329430
Intermediate Similarity	0.8	NPC104070
Intermediate Similarity	0.7979	NPC474582
Intermediate Similarity	0.7907	NPC169016
Intermediate Similarity	0.7901	NPC98976
Intermediate Similarity	0.7895	NPC239854
Intermediate Similarity	0.7805	NPC139658
Intermediate Similarity	0.7791	NPC119677
Intermediate Similarity	0.7778	NPC112609
Intermediate Similarity	0.7778	NPC122327
Intermediate Similarity	0.7778	NPC113000
Intermediate Similarity	0.7711	NPC290638
Intermediate Similarity	0.7653	NPC474695
Intermediate Similarity	0.764	NPC60408
Intermediate Similarity	0.7632	NPC22786
Intermediate Similarity	0.7532	NPC113670
Intermediate Similarity	0.75	NPC210849
Intermediate Similarity	0.75	NPC246588
Intermediate Similarity	0.75	NPC98269
Intermediate Similarity	0.75	NPC135924
Intermediate Similarity	0.75	NPC325662
Intermediate Similarity	0.7475	NPC167336
Intermediate Similarity	0.747	NPC276699
Intermediate Similarity	0.7468	NPC267443
Intermediate Similarity	0.7439	NPC54269
Intermediate Similarity	0.7439	NPC244738
Intermediate Similarity	0.7436	NPC198023
Intermediate Similarity	0.7436	NPC32312
Intermediate Similarity	0.7436	NPC155172
Intermediate Similarity	0.7412	NPC12857
Intermediate Similarity	0.7407	NPC229235
Intermediate Similarity	0.7386	NPC474088
Intermediate Similarity	0.7347	NPC291610
Intermediate Similarity	0.7333	NPC258046
Intermediate Similarity	0.7333	NPC203076
Intermediate Similarity	0.7308	NPC88566
Intermediate Similarity	0.7308	NPC45756
Intermediate Similarity	0.73	NPC473418
Intermediate Similarity	0.7284	NPC246822
Intermediate Similarity	0.7284	NPC213570
Intermediate Similarity	0.7284	NPC139416
Intermediate Similarity	0.7253	NPC305602
Intermediate Similarity	0.7253	NPC17497
Intermediate Similarity	0.7237	NPC36357
Intermediate Similarity	0.7237	NPC114327
Intermediate Similarity	0.7215	NPC291066
Intermediate Similarity	0.7184	NPC65855
Intermediate Similarity	0.7184	NPC292758
Intermediate Similarity	0.7179	NPC71009
Intermediate Similarity	0.7179	NPC29680
Intermediate Similarity	0.7126	NPC159661
Intermediate Similarity	0.7125	NPC178527
Intermediate Similarity	0.7108	NPC1008
Intermediate Similarity	0.7108	NPC135433
Intermediate Similarity	0.7108	NPC158028
Intermediate Similarity	0.7108	NPC39799
Intermediate Similarity	0.7108	NPC226999
Intermediate Similarity	0.7108	NPC193578
Intermediate Similarity	0.7108	NPC280135
Intermediate Similarity	0.7108	NPC87099
Intermediate Similarity	0.7105	NPC212114
Intermediate Similarity	0.7105	NPC120441
Intermediate Similarity	0.7105	NPC65873
Intermediate Similarity	0.7105	NPC300345
Intermediate Similarity	0.7093	NPC249018
Intermediate Similarity	0.7093	NPC3190
Intermediate Similarity	0.7079	NPC14326
Intermediate Similarity	0.7073	NPC473206
Intermediate Similarity	0.7053	NPC473661
Intermediate Similarity	0.7051	NPC248705
Intermediate Similarity	0.7051	NPC150196
Intermediate Similarity	0.7051	NPC310758
Intermediate Similarity	0.7051	NPC54368
Intermediate Similarity	0.7051	NPC238023
Intermediate Similarity	0.7009	NPC246904
Remote Similarity	0.6988	NPC219246
Remote Similarity	0.6988	NPC251490
Remote Similarity	0.6988	NPC263385
Remote Similarity	0.6988	NPC72670
Remote Similarity	0.6979	NPC322040
Remote Similarity	0.6974	NPC198841
Remote Similarity	0.6974	NPC269586
Remote Similarity	0.6962	NPC200745
Remote Similarity	0.6944	NPC473573
Remote Similarity	0.6941	NPC299134
Remote Similarity	0.6939	NPC472258
Remote Similarity	0.6939	NPC311242
Remote Similarity	0.6923	NPC147062
Remote Similarity	0.6907	NPC303045
Remote Similarity	0.6907	NPC161972
Remote Similarity	0.6893	NPC45033
Remote Similarity	0.6882	NPC473031
Remote Similarity	0.6875	NPC50266
Remote Similarity	0.6869	NPC322598
Remote Similarity	0.6867	NPC200936
Remote Similarity	0.6867	NPC297358
Remote Similarity	0.686	NPC307195
Remote Similarity	0.6854	NPC315216
Remote Similarity	0.6854	NPC475573
Remote Similarity	0.6854	NPC475289
Remote Similarity	0.6842	NPC149436
Remote Similarity	0.6842	NPC172128
Remote Similarity	0.6842	NPC277704
Remote Similarity	0.6837	NPC25565
Remote Similarity	0.6829	NPC6107
Remote Similarity	0.6824	NPC1901
Remote Similarity	0.6809	NPC12429
Remote Similarity	0.6795	NPC8235
Remote Similarity	0.6795	NPC64270
Remote Similarity	0.6782	NPC110264
Remote Similarity	0.6768	NPC473501
Remote Similarity	0.6768	NPC475439
Remote Similarity	0.6757	NPC264580
Remote Similarity	0.675	NPC66517
Remote Similarity	0.6747	NPC22760
Remote Similarity	0.6744	NPC258492
Remote Similarity	0.6744	NPC96835
Remote Similarity	0.6737	NPC470877
Remote Similarity	0.6737	NPC176858
Remote Similarity	0.6735	NPC256452
Remote Similarity	0.6735	NPC108339
Remote Similarity	0.6733	NPC316797
Remote Similarity	0.6733	NPC228400
Remote Similarity	0.6733	NPC214200
Remote Similarity	0.6727	NPC470544
Remote Similarity	0.6709	NPC169110
Remote Similarity	0.6707	NPC113837
Remote Similarity	0.6707	NPC36440
Remote Similarity	0.6707	NPC289915
Remote Similarity	0.6705	NPC9796
Remote Similarity	0.6667	NPC471319
Remote Similarity	0.6667	NPC141139
Remote Similarity	0.6667	NPC191444
Remote Similarity	0.6667	NPC470545
Remote Similarity	0.6667	NPC471320
Remote Similarity	0.6667	NPC3210
Remote Similarity	0.6667	NPC159178
Remote Similarity	0.6667	NPC121872
Remote Similarity	0.6667	NPC316108
Remote Similarity	0.6667	NPC78041
Remote Similarity	0.6667	NPC21211
Remote Similarity	0.6667	NPC471307
Remote Similarity	0.6667	NPC209764
Remote Similarity	0.6667	NPC74936
Remote Similarity	0.6633	NPC469330
Remote Similarity	0.6633	NPC474974
Remote Similarity	0.6629	NPC66270
Remote Similarity	0.6629	NPC255345
Remote Similarity	0.6629	NPC245896
Remote Similarity	0.6607	NPC470546
Remote Similarity	0.6607	NPC320656
Remote Similarity	0.6604	NPC77294
Remote Similarity	0.6598	NPC226438
Remote Similarity	0.6585	NPC264470
Remote Similarity	0.6579	NPC475915
Remote Similarity	0.6579	NPC314192
Remote Similarity	0.6569	NPC469457
Remote Similarity	0.6559	NPC95429
Remote Similarity	0.6556	NPC272260
Remote Similarity	0.6542	NPC158854
Remote Similarity	0.6538	NPC275467
Remote Similarity	0.6526	NPC471638
Remote Similarity	0.6518	NPC192209
Remote Similarity	0.6484	NPC50063
Remote Similarity	0.6484	NPC184030
Remote Similarity	0.6484	NPC164449
Remote Similarity	0.6476	NPC211551
Remote Similarity	0.6471	NPC5324
Remote Similarity	0.6465	NPC7067
Remote Similarity	0.6465	NPC471309
Remote Similarity	0.6465	NPC71140
Remote Similarity	0.646	NPC220698
Remote Similarity	0.6458	NPC30445
Remote Similarity	0.6455	NPC187036
Remote Similarity	0.6444	NPC103488
Remote Similarity	0.6437	NPC212463
Remote Similarity	0.6435	NPC71684
Remote Similarity	0.6429	NPC245259
Remote Similarity	0.6415	NPC473498
Remote Similarity	0.641	NPC307020
Remote Similarity	0.64	NPC58674
Remote Similarity	0.6396	NPC33742
Remote Similarity	0.6381	NPC224610
Remote Similarity	0.6381	NPC113326
Remote Similarity	0.6381	NPC88267
Remote Similarity	0.6381	NPC194390
Remote Similarity	0.6381	NPC469974
Remote Similarity	0.6379	NPC317474
Remote Similarity	0.6379	NPC109151
Remote Similarity	0.6379	NPC213126
Remote Similarity	0.6379	NPC291027
Remote Similarity	0.6379	NPC84281
Remote Similarity	0.6379	NPC169485
Remote Similarity	0.6374	NPC151405
Remote Similarity	0.6374	NPC139901
Remote Similarity	0.6372	NPC313449

Drug Structure

NPD4701 OpenBabel08211705272D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8660 -4.5000 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 1.7321 -3.0000 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 3.4641 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 3.4641 -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 -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 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 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 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 0.8660 -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 0.0000 -0.0000 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 -0.0000 -3.0000 0.0000 N 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 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014754
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	22262
ChEBI
CAS Number

Drug Properties

Molecular Weight	295.23
ALogP	-0.2897
MLogP	3.66
XLogP	9.501
HDA	1
HBD	0
Rotatable Bonds	11
TPSA	3.24
RO5 Violation	1