NPASS drugs

Drug Information

Drug ID:	NPD5753
Drug Name:	SR-31747
Molecular Formula:	C23H34ClN
Canonical SMILES:	CCN(C1CCCCC1)C/C=Cc1ccc(c(c1)Cl)C1CCCCC1
Standard InCHI:	InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9-
Standard InCHIKey:	MYKJVLTXPNIGOV-KTKRTIGZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5753

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	366
0.1-0.2	1855
0.2-0.3	9133
0.3-0.4	14931
0.4-0.5	3969
0.5-0.6	557
0.6-0.7	71
0.7-0.8	8
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	0.7436	NPC320656
Intermediate Similarity	0.7423	NPC231986
Intermediate Similarity	0.7379	NPC470926
Intermediate Similarity	0.7315	NPC474582
Intermediate Similarity	0.7207	NPC474695
Intermediate Similarity	0.7091	NPC239854
Intermediate Similarity	0.7054	NPC474559
Intermediate Similarity	0.7018	NPC77294
Remote Similarity	0.699	NPC60408
Remote Similarity	0.6852	NPC329430
Remote Similarity	0.6765	NPC104070
Remote Similarity	0.6735	NPC271642
Remote Similarity	0.6667	NPC290638
Remote Similarity	0.6667	NPC246904
Remote Similarity	0.6633	NPC98976
Remote Similarity	0.6579	NPC471310
Remote Similarity	0.6538	NPC169016
Remote Similarity	0.6538	NPC133162
Remote Similarity	0.6529	NPC113099
Remote Similarity	0.65	NPC3190
Remote Similarity	0.65	NPC249018
Remote Similarity	0.6475	NPC473573
Remote Similarity	0.6465	NPC276699
Remote Similarity	0.6442	NPC119677
Remote Similarity	0.6429	NPC54269
Remote Similarity	0.64	NPC139658
Remote Similarity	0.6383	NPC198023
Remote Similarity	0.6373	NPC159661
Remote Similarity	0.6364	NPC112609
Remote Similarity	0.6364	NPC122327
Remote Similarity	0.6364	NPC113000
Remote Similarity	0.6348	NPC291610
Remote Similarity	0.6343	NPC313352
Remote Similarity	0.6337	NPC98269
Remote Similarity	0.6337	NPC325662
Remote Similarity	0.6325	NPC167336
Remote Similarity	0.6277	NPC88566
Remote Similarity	0.6275	NPC12857
Remote Similarity	0.6262	NPC258046
Remote Similarity	0.625	NPC267443
Remote Similarity	0.6204	NPC305602
Remote Similarity	0.6204	NPC17497
Remote Similarity	0.619	NPC264580
Remote Similarity	0.6186	NPC473418
Remote Similarity	0.6154	NPC315216
Remote Similarity	0.6147	NPC12429
Remote Similarity	0.6146	NPC178527
Remote Similarity	0.6139	NPC307195
Remote Similarity	0.6132	NPC474088
Remote Similarity	0.6116	NPC292758
Remote Similarity	0.6116	NPC65855
Remote Similarity	0.6107	NPC79698
Remote Similarity	0.61	NPC244738
Remote Similarity	0.6087	NPC316906
Remote Similarity	0.6071	NPC473661
Remote Similarity	0.6064	NPC248705
Remote Similarity	0.6064	NPC54368
Remote Similarity	0.6064	NPC210849
Remote Similarity	0.6064	NPC135924
Remote Similarity	0.6061	NPC72670
Remote Similarity	0.6061	NPC229235
Remote Similarity	0.6042	NPC32312
Remote Similarity	0.6042	NPC155172
Remote Similarity	0.604	NPC96835
Remote Similarity	0.604	NPC258492
Remote Similarity	0.6018	NPC322040
Remote Similarity	0.6015	NPC478079
Remote Similarity	0.6014	NPC325599
Remote Similarity	0.6	NPC109151
Remote Similarity	0.6	NPC39799
Remote Similarity	0.6	NPC22786
Remote Similarity	0.6	NPC471318
Remote Similarity	0.6	NPC226999
Remote Similarity	0.6	NPC158028
Remote Similarity	0.6	NPC280135
Remote Similarity	0.6	NPC193578
Remote Similarity	0.6	NPC87099
Remote Similarity	0.6	NPC1008
Remote Similarity	0.6	NPC135433
Remote Similarity	0.5969	NPC317564
Remote Similarity	0.5963	NPC203076
Remote Similarity	0.5962	NPC66270
Remote Similarity	0.5962	NPC245896
Remote Similarity	0.5938	NPC113670
Remote Similarity	0.5938	NPC45756
Remote Similarity	0.5922	NPC110264
Remote Similarity	0.5918	NPC6107
Remote Similarity	0.5917	NPC474910
Remote Similarity	0.5913	NPC471320
Remote Similarity	0.5913	NPC471319
Remote Similarity	0.5913	NPC25565
Remote Similarity	0.5909	NPC473031
Remote Similarity	0.59	NPC219246
Remote Similarity	0.5895	NPC246588
Remote Similarity	0.5893	NPC471307
Remote Similarity	0.5893	NPC121872
Remote Similarity	0.5893	NPC209764
Remote Similarity	0.5893	NPC74936
Remote Similarity	0.5893	NPC141139
Remote Similarity	0.5893	NPC78041
Remote Similarity	0.5893	NPC159178
Remote Similarity	0.5888	NPC14326
Remote Similarity	0.5882	NPC126458
Remote Similarity	0.5882	NPC299134
Remote Similarity	0.5862	NPC311242
Remote Similarity	0.5862	NPC475439
Remote Similarity	0.5862	NPC473501
Remote Similarity	0.5862	NPC472258
Remote Similarity	0.5851	NPC8235
Remote Similarity	0.5849	NPC50063
Remote Similarity	0.5845	NPC32002
Remote Similarity	0.5845	NPC315348
Remote Similarity	0.5839	NPC473962
Remote Similarity	0.5833	NPC29680
Remote Similarity	0.5833	NPC71009
Remote Similarity	0.5826	NPC161972
Remote Similarity	0.5826	NPC256452
Remote Similarity	0.5826	NPC303045
Remote Similarity	0.5816	NPC289915
Remote Similarity	0.5816	NPC113837
Remote Similarity	0.5812	NPC322598
Remote Similarity	0.5806	NPC313981
Remote Similarity	0.5804	NPC470877
Remote Similarity	0.5804	NPC298115
Remote Similarity	0.5802	NPC475915
Remote Similarity	0.5802	NPC314192
Remote Similarity	0.58	NPC246822
Remote Similarity	0.58	NPC139416
Remote Similarity	0.58	NPC213570
Remote Similarity	0.5781	NPC470544
Remote Similarity	0.5745	NPC65873
Remote Similarity	0.5745	NPC120441
Remote Similarity	0.5745	NPC212114
Remote Similarity	0.5745	NPC300345
Remote Similarity	0.5739	NPC469330
Remote Similarity	0.5739	NPC474974
Remote Similarity	0.5739	NPC471309
Remote Similarity	0.5738	NPC45033
Remote Similarity	0.5736	NPC470545
Remote Similarity	0.5736	NPC192209
Remote Similarity	0.5736	NPC313449
Remote Similarity	0.5735	NPC8305
Remote Similarity	0.5735	NPC268763
Remote Similarity	0.5735	NPC66177
Remote Similarity	0.5735	NPC40488
Remote Similarity	0.5729	NPC238023
Remote Similarity	0.5729	NPC150196
Remote Similarity	0.5729	NPC310758
Remote Similarity	0.5729	NPC200624
Remote Similarity	0.5714	NPC228400
Remote Similarity	0.5714	NPC469457
Remote Similarity	0.5714	NPC214200
Remote Similarity	0.5714	NPC291066
Remote Similarity	0.5702	NPC220596
Remote Similarity	0.5702	NPC125226
Remote Similarity	0.5701	NPC475573
Remote Similarity	0.5701	NPC475289
Remote Similarity	0.5693	NPC124802
Remote Similarity	0.5692	NPC470546
Remote Similarity	0.569	NPC108339
Remote Similarity	0.5684	NPC114327
Remote Similarity	0.5684	NPC36357
Remote Similarity	0.5669	NPC187036
Remote Similarity	0.5664	NPC176858
Remote Similarity	0.566	NPC103488
Remote Similarity	0.566	NPC255345
Remote Similarity	0.5652	NPC259665
Remote Similarity	0.5652	NPC126859
Remote Similarity	0.5652	NPC89769
Remote Similarity	0.5644	NPC473206
Remote Similarity	0.5644	NPC200936
Remote Similarity	0.5638	NPC198841
Remote Similarity	0.5638	NPC269586
Remote Similarity	0.5625	NPC147062
Remote Similarity	0.5625	NPC33742
Remote Similarity	0.5614	NPC316108
Remote Similarity	0.5614	NPC191444
Remote Similarity	0.5614	NPC172128
Remote Similarity	0.5612	NPC50266
Remote Similarity	0.5606	NPC316582
Remote Similarity	0.56	NPC158854

Drug Structure

NPD5753 OpenBabel08211708292D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.0622 1.5000 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 2.5981 -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 2.5981 -1.5000 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 -3.4641 -1.0000 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 -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 0.8660 -2.5000 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 -5.1962 -0.0000 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 -3.4641 2.0000 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 -1.7321 -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 -4.3301 0.5000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010786
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	359.24
ALogP	-0.5597
MLogP	3.77
XLogP	8.218
HDA	1
HBD	0
Rotatable Bonds	8
TPSA	3.24
RO5 Violation	1