NPASS drugs

Drug Information

Drug ID:	NPD4544
Drug Name:
Molecular Formula:	C21H25N
Canonical SMILES:	CN(CCC=C1c2ccccc2C(c2c1cccc2)(C)C)C
Standard InCHI:	InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3
Standard InCHIKey:	GWWLWDURRGNSRS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4544

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	277
0.1-0.2	1623
0.2-0.3	5250
0.3-0.4	14154
0.4-0.5	7975
0.5-0.6	1311
0.6-0.7	227
0.7-0.8	65
0.8-0.85	8
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	0.8488	NPC60408
Intermediate Similarity	0.8415	NPC159661
Intermediate Similarity	0.8395	NPC249018
Intermediate Similarity	0.8395	NPC3190
Intermediate Similarity	0.8353	NPC133162
Intermediate Similarity	0.8111	NPC470926
Intermediate Similarity	0.8101	NPC72670
Intermediate Similarity	0.8	NPC474582
Intermediate Similarity	0.7927	NPC307195
Intermediate Similarity	0.7917	NPC239854
Intermediate Similarity	0.7901	NPC54269
Intermediate Similarity	0.7882	NPC315216
Intermediate Similarity	0.7805	NPC96835
Intermediate Similarity	0.7805	NPC258492
Intermediate Similarity	0.7778	NPC280135
Intermediate Similarity	0.7778	NPC135433
Intermediate Similarity	0.7778	NPC226999
Intermediate Similarity	0.7778	NPC87099
Intermediate Similarity	0.7778	NPC158028
Intermediate Similarity	0.7778	NPC39799
Intermediate Similarity	0.7778	NPC1008
Intermediate Similarity	0.7778	NPC193578
Intermediate Similarity	0.775	NPC246822
Intermediate Similarity	0.775	NPC139416
Intermediate Similarity	0.775	NPC213570
Intermediate Similarity	0.7677	NPC474695
Intermediate Similarity	0.7647	NPC245896
Intermediate Similarity	0.7647	NPC66270
Intermediate Similarity	0.7614	NPC104070
Intermediate Similarity	0.7595	NPC178527
Intermediate Similarity	0.7586	NPC231986
Intermediate Similarity	0.75	NPC267443
Intermediate Similarity	0.75	NPC6107
Intermediate Similarity	0.7474	NPC329430
Intermediate Similarity	0.7471	NPC50063
Intermediate Similarity	0.7468	NPC155172
Intermediate Similarity	0.7468	NPC291066
Intermediate Similarity	0.7442	NPC255345
Intermediate Similarity	0.7439	NPC251490
Intermediate Similarity	0.7436	NPC22786
Intermediate Similarity	0.7436	NPC29680
Intermediate Similarity	0.7436	NPC71009
Intermediate Similarity	0.7412	NPC271642
Intermediate Similarity	0.7412	NPC110264
Intermediate Similarity	0.7375	NPC113837
Intermediate Similarity	0.7375	NPC289915
Intermediate Similarity	0.7342	NPC113670
Intermediate Similarity	0.7312	NPC298115
Intermediate Similarity	0.7308	NPC238023
Intermediate Similarity	0.7308	NPC310758
Intermediate Similarity	0.7308	NPC210849
Intermediate Similarity	0.7308	NPC246588
Intermediate Similarity	0.7294	NPC98976
Intermediate Similarity	0.7262	NPC1901
Intermediate Similarity	0.725	NPC32312
Intermediate Similarity	0.725	NPC198023
Intermediate Similarity	0.7229	NPC263385
Intermediate Similarity	0.7209	NPC139658
Intermediate Similarity	0.7158	NPC125226
Intermediate Similarity	0.7158	NPC220596
Intermediate Similarity	0.7143	NPC169016
Intermediate Similarity	0.7125	NPC88566
Intermediate Similarity	0.7125	NPC45756
Intermediate Similarity	0.7108	NPC200936
Intermediate Similarity	0.7093	NPC276699
Intermediate Similarity	0.7089	NPC248705
Intermediate Similarity	0.7089	NPC54368
Intermediate Similarity	0.7089	NPC150196
Intermediate Similarity	0.7089	NPC135924
Intermediate Similarity	0.7051	NPC36357
Intermediate Similarity	0.7051	NPC114327
Intermediate Similarity	0.7037	NPC246904
Intermediate Similarity	0.7	NPC66517
Remote Similarity	0.6989	NPC258046
Remote Similarity	0.6972	NPC473573
Remote Similarity	0.6962	NPC147062
Remote Similarity	0.6932	NPC290638
Remote Similarity	0.6923	NPC212114
Remote Similarity	0.6923	NPC65873
Remote Similarity	0.6923	NPC120441
Remote Similarity	0.6923	NPC300345
Remote Similarity	0.6914	NPC21211
Remote Similarity	0.6905	NPC473206
Remote Similarity	0.6869	NPC219573
Remote Similarity	0.6869	NPC185208
Remote Similarity	0.686	NPC244738
Remote Similarity	0.6854	NPC12857
Remote Similarity	0.6848	NPC119677
Remote Similarity	0.6848	NPC474088
Remote Similarity	0.6835	NPC64270
Remote Similarity	0.6835	NPC8235
Remote Similarity	0.6824	NPC229235
Remote Similarity	0.6813	NPC242628
Remote Similarity	0.6809	NPC203076
Remote Similarity	0.68	NPC324602
Remote Similarity	0.6795	NPC198841
Remote Similarity	0.6795	NPC269586
Remote Similarity	0.679	NPC200745
Remote Similarity	0.6782	NPC112609
Remote Similarity	0.6782	NPC122327
Remote Similarity	0.6782	NPC113000
Remote Similarity	0.6739	NPC14326
Remote Similarity	0.6735	NPC59677
Remote Similarity	0.6707	NPC50266
Remote Similarity	0.6703	NPC475573
Remote Similarity	0.6703	NPC475289
Remote Similarity	0.6667	NPC322040
Remote Similarity	0.6667	NPC277704
Remote Similarity	0.6667	NPC474559
Remote Similarity	0.6667	NPC221825
Remote Similarity	0.6667	NPC267262
Remote Similarity	0.6667	NPC212463
Remote Similarity	0.6667	NPC167336
Remote Similarity	0.6667	NPC149436
Remote Similarity	0.6634	NPC239185
Remote Similarity	0.6602	NPC476993
Remote Similarity	0.6602	NPC316797
Remote Similarity	0.6602	NPC128248
Remote Similarity	0.6602	NPC136810
Remote Similarity	0.6602	NPC133809
Remote Similarity	0.6596	NPC267704
Remote Similarity	0.6588	NPC22760
Remote Similarity	0.6569	NPC134882
Remote Similarity	0.6566	NPC323420
Remote Similarity	0.6562	NPC305602
Remote Similarity	0.6562	NPC17497
Remote Similarity	0.6556	NPC9796
Remote Similarity	0.6556	NPC98269
Remote Similarity	0.6556	NPC325662
Remote Similarity	0.6552	NPC109151
Remote Similarity	0.6548	NPC36440
Remote Similarity	0.6543	NPC169110
Remote Similarity	0.6538	NPC291610
Remote Similarity	0.6531	NPC172128
Remote Similarity	0.6531	NPC19256
Remote Similarity	0.6531	NPC26224
Remote Similarity	0.6526	NPC3210
Remote Similarity	0.6512	NPC297358
Remote Similarity	0.6509	NPC473418
Remote Similarity	0.65	NPC289883
Remote Similarity	0.6491	NPC320656
Remote Similarity	0.6476	NPC19856
Remote Similarity	0.6471	NPC226041
Remote Similarity	0.6471	NPC265220
Remote Similarity	0.6465	NPC475023
Remote Similarity	0.6465	NPC475059
Remote Similarity	0.6442	NPC109514
Remote Similarity	0.6437	NPC219246
Remote Similarity	0.6436	NPC472880
Remote Similarity	0.6429	NPC264470
Remote Similarity	0.6422	NPC65855
Remote Similarity	0.6422	NPC292758
Remote Similarity	0.6421	NPC95429
Remote Similarity	0.6415	NPC56168
Remote Similarity	0.6413	NPC272260
Remote Similarity	0.6408	NPC49994
Remote Similarity	0.6408	NPC75724
Remote Similarity	0.6404	NPC299134
Remote Similarity	0.64	NPC473661
Remote Similarity	0.64	NPC475057
Remote Similarity	0.6393	NPC89769
Remote Similarity	0.6393	NPC126859
Remote Similarity	0.6393	NPC259665
Remote Similarity	0.6392	NPC473031
Remote Similarity	0.6387	NPC79698
Remote Similarity	0.6383	NPC230068
Remote Similarity	0.6364	NPC277277
Remote Similarity	0.6355	NPC243601
Remote Similarity	0.6355	NPC471186
Remote Similarity	0.6348	NPC264580
Remote Similarity	0.6344	NPC164449
Remote Similarity	0.6344	NPC184030
Remote Similarity	0.6327	NPC12429
Remote Similarity	0.6325	NPC316896
Remote Similarity	0.6322	NPC5324
Remote Similarity	0.6321	NPC471829
Remote Similarity	0.6321	NPC475939
Remote Similarity	0.6321	NPC474866
Remote Similarity	0.6321	NPC472691
Remote Similarity	0.6311	NPC311242
Remote Similarity	0.6304	NPC103488
Remote Similarity	0.63	NPC284475
Remote Similarity	0.6296	NPC45033
Remote Similarity	0.6296	NPC94751
Remote Similarity	0.6296	NPC142326
Remote Similarity	0.6286	NPC225079
Remote Similarity	0.6275	NPC108339
Remote Similarity	0.6275	NPC260233
Remote Similarity	0.6273	NPC158854
Remote Similarity	0.6263	NPC418308
Remote Similarity	0.6263	NPC470877
Remote Similarity	0.6239	NPC21929
Remote Similarity	0.6239	NPC27252
Remote Similarity	0.6239	NPC472979
Remote Similarity	0.6238	NPC1682
Remote Similarity	0.6238	NPC155232
Remote Similarity	0.6238	NPC188844
Remote Similarity	0.6238	NPC153885
Remote Similarity	0.6237	NPC151405
Remote Similarity	0.6237	NPC139901

Drug Structure

NPD4544 OpenBabel08211705262D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 0.3827 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 -6.0000 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 -2.5981 -0.5000 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 -0.8660 -3.5000 0.0000 C 0 0 0 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 1.7321 -0.0000 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 -0.0000 -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 -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 0.8660 -0.5000 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 -1.7321 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005082
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	291.20
ALogP	1.1278
MLogP	3.66
XLogP	8.82
HDA	1
HBD	0
Rotatable Bonds	7
TPSA	3.24
RO5 Violation	1