NPASS drugs

Drug Information

Drug ID:	NPD4805
Drug Name:	Lapyrium
Molecular Formula:	C21H34N2O3
Canonical SMILES:	CCCCCCCCCCCC(=O)OCCN=C(C[n+]1ccccc1)O
Standard InCHI:	InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1
Standard InCHIKey:	UGJWZYARKOFRDB-UHFFFAOYSA-O
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4805

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	109
0.1-0.2	1293
0.2-0.3	8983
0.3-0.4	15329
0.4-0.5	2619
0.5-0.6	1765
0.6-0.7	713
0.7-0.8	76
0.8-0.85	3
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	0.8071	NPC471313
Intermediate Similarity	0.8071	NPC471311
Intermediate Similarity	0.8025	NPC477975
Intermediate Similarity	0.7793	NPC322488
Intermediate Similarity	0.7755	NPC328029
Intermediate Similarity	0.7669	NPC477976
Intermediate Similarity	0.7632	NPC471323
Intermediate Similarity	0.7584	NPC471312
Intermediate Similarity	0.7531	NPC41717
Intermediate Similarity	0.7515	NPC469938
Intermediate Similarity	0.7484	NPC477974
Intermediate Similarity	0.7468	NPC263455
Intermediate Similarity	0.7467	NPC65408
Intermediate Similarity	0.7419	NPC302159
Intermediate Similarity	0.7413	NPC290094
Intermediate Similarity	0.74	NPC29702
Intermediate Similarity	0.7365	NPC324611
Intermediate Similarity	0.7357	NPC471402
Intermediate Similarity	0.7357	NPC297486
Intermediate Similarity	0.7357	NPC240136
Intermediate Similarity	0.7346	NPC71079
Intermediate Similarity	0.7301	NPC474217
Intermediate Similarity	0.7283	NPC328798
Intermediate Similarity	0.7279	NPC89490
Intermediate Similarity	0.7263	NPC50997
Intermediate Similarity	0.7263	NPC160127
Intermediate Similarity	0.726	NPC202957
Intermediate Similarity	0.726	NPC169625
Intermediate Similarity	0.7256	NPC85918
Intermediate Similarity	0.7251	NPC325093
Intermediate Similarity	0.7248	NPC471322
Intermediate Similarity	0.7241	NPC476322
Intermediate Similarity	0.7237	NPC472288
Intermediate Similarity	0.723	NPC475090
Intermediate Similarity	0.723	NPC329896
Intermediate Similarity	0.723	NPC475105
Intermediate Similarity	0.7212	NPC278366
Intermediate Similarity	0.7212	NPC127730
Intermediate Similarity	0.7188	NPC312860
Intermediate Similarity	0.7188	NPC107287
Intermediate Similarity	0.7176	NPC248462
Intermediate Similarity	0.7168	NPC318020
Intermediate Similarity	0.7162	NPC313823
Intermediate Similarity	0.7143	NPC182814
Intermediate Similarity	0.7118	NPC84827
Intermediate Similarity	0.7118	NPC145885
Intermediate Similarity	0.7118	NPC14113
Intermediate Similarity	0.711	NPC207851
Intermediate Similarity	0.7091	NPC469813
Intermediate Similarity	0.7091	NPC78375
Intermediate Similarity	0.7091	NPC476446
Intermediate Similarity	0.7086	NPC325775
Intermediate Similarity	0.7076	NPC248041
Intermediate Similarity	0.7076	NPC126709
Intermediate Similarity	0.707	NPC230085
Intermediate Similarity	0.707	NPC159630
Intermediate Similarity	0.7068	NPC83987
Intermediate Similarity	0.7062	NPC117244
Intermediate Similarity	0.7062	NPC127647
Intermediate Similarity	0.7062	NPC473763
Intermediate Similarity	0.7059	NPC267885
Intermediate Similarity	0.7052	NPC143533
Intermediate Similarity	0.7052	NPC327373
Intermediate Similarity	0.7052	NPC322043
Intermediate Similarity	0.7039	NPC20593
Intermediate Similarity	0.7039	NPC135950
Intermediate Similarity	0.7034	NPC48564
Intermediate Similarity	0.7034	NPC265605
Intermediate Similarity	0.7034	NPC182570
Intermediate Similarity	0.7029	NPC235684
Intermediate Similarity	0.702	NPC256893
Intermediate Similarity	0.7019	NPC284348
Intermediate Similarity	0.7018	NPC64436
Intermediate Similarity	0.7013	NPC114310
Intermediate Similarity	0.7007	NPC231655
Intermediate Similarity	0.7	NPC203468
Intermediate Similarity	0.7	NPC476131
Intermediate Similarity	0.7	NPC149155
Intermediate Similarity	0.7	NPC110500
Remote Similarity	0.6986	NPC329825
Remote Similarity	0.698	NPC212125
Remote Similarity	0.6978	NPC123395
Remote Similarity	0.6978	NPC27802
Remote Similarity	0.6977	NPC213468
Remote Similarity	0.6977	NPC283219
Remote Similarity	0.6964	NPC78020
Remote Similarity	0.6957	NPC476874
Remote Similarity	0.6954	NPC315320
Remote Similarity	0.6954	NPC69914
Remote Similarity	0.6951	NPC129721
Remote Similarity	0.6951	NPC116573
Remote Similarity	0.6937	NPC112741
Remote Similarity	0.6937	NPC257142
Remote Similarity	0.6936	NPC471997
Remote Similarity	0.6936	NPC317010
Remote Similarity	0.6933	NPC471589
Remote Similarity	0.6923	NPC85443
Remote Similarity	0.6923	NPC149708
Remote Similarity	0.6918	NPC167400
Remote Similarity	0.6915	NPC478158
Remote Similarity	0.6914	NPC472119
Remote Similarity	0.6897	NPC71037
Remote Similarity	0.6886	NPC311276
Remote Similarity	0.6885	NPC103361
Remote Similarity	0.6884	NPC76540
Remote Similarity	0.6867	NPC165370
Remote Similarity	0.6848	NPC469762
Remote Similarity	0.6848	NPC138018
Remote Similarity	0.6829	NPC209362
Remote Similarity	0.6828	NPC91958
Remote Similarity	0.6818	NPC46895
Remote Similarity	0.6813	NPC109922
Remote Similarity	0.6806	NPC318299
Remote Similarity	0.6804	NPC281049
Remote Similarity	0.6798	NPC472323
Remote Similarity	0.6796	NPC103230
Remote Similarity	0.6788	NPC469785
Remote Similarity	0.6784	NPC249614
Remote Similarity	0.6776	NPC71236
Remote Similarity	0.6771	NPC317752
Remote Similarity	0.6771	NPC54744
Remote Similarity	0.6769	NPC313804
Remote Similarity	0.6769	NPC315804
Remote Similarity	0.6768	NPC469765
Remote Similarity	0.6768	NPC469786
Remote Similarity	0.6768	NPC469763
Remote Similarity	0.6768	NPC259644
Remote Similarity	0.6768	NPC73952
Remote Similarity	0.6768	NPC25008
Remote Similarity	0.6768	NPC469760
Remote Similarity	0.676	NPC321708
Remote Similarity	0.6758	NPC57994
Remote Similarity	0.6758	NPC289299
Remote Similarity	0.6757	NPC470279
Remote Similarity	0.6755	NPC306397
Remote Similarity	0.6747	NPC213914
Remote Similarity	0.6743	NPC15840
Remote Similarity	0.6743	NPC61011
Remote Similarity	0.6743	NPC469896
Remote Similarity	0.6742	NPC94752
Remote Similarity	0.6742	NPC62749
Remote Similarity	0.6736	NPC478157
Remote Similarity	0.6733	NPC151489
Remote Similarity	0.6727	NPC70922
Remote Similarity	0.6727	NPC75540
Remote Similarity	0.6727	NPC211572
Remote Similarity	0.6727	NPC80597
Remote Similarity	0.6727	NPC212376
Remote Similarity	0.6724	NPC234987
Remote Similarity	0.6724	NPC111275
Remote Similarity	0.6723	NPC228835
Remote Similarity	0.672	NPC316403
Remote Similarity	0.672	NPC475835
Remote Similarity	0.6718	NPC314270
Remote Similarity	0.6712	NPC143603
Remote Similarity	0.6705	NPC113626
Remote Similarity	0.6703	NPC313421
Remote Similarity	0.6686	NPC273532
Remote Similarity	0.6686	NPC253810
Remote Similarity	0.6686	NPC55772
Remote Similarity	0.6685	NPC62510
Remote Similarity	0.6685	NPC472097
Remote Similarity	0.6685	NPC262898
Remote Similarity	0.6684	NPC57398
Remote Similarity	0.6667	NPC203754
Remote Similarity	0.6667	NPC220523
Remote Similarity	0.6667	NPC238457
Remote Similarity	0.6667	NPC175474
Remote Similarity	0.6667	NPC150048
Remote Similarity	0.6667	NPC469358
Remote Similarity	0.6667	NPC27740
Remote Similarity	0.6667	NPC159125
Remote Similarity	0.6649	NPC472752
Remote Similarity	0.6649	NPC474916
Remote Similarity	0.6648	NPC315555
Remote Similarity	0.6647	NPC471178
Remote Similarity	0.6643	NPC235843
Remote Similarity	0.663	NPC179701
Remote Similarity	0.663	NPC469489
Remote Similarity	0.663	NPC472116
Remote Similarity	0.6629	NPC211997
Remote Similarity	0.6629	NPC83774
Remote Similarity	0.6628	NPC116961
Remote Similarity	0.6627	NPC471177
Remote Similarity	0.6627	NPC124542
Remote Similarity	0.6627	NPC59779
Remote Similarity	0.6623	NPC146373
Remote Similarity	0.6623	NPC166424
Remote Similarity	0.6623	NPC245244
Remote Similarity	0.6614	NPC327592
Remote Similarity	0.6614	NPC473376
Remote Similarity	0.6608	NPC114637
Remote Similarity	0.6608	NPC160105
Remote Similarity	0.6606	NPC70406
Remote Similarity	0.6597	NPC473901
Remote Similarity	0.6596	NPC193761
Remote Similarity	0.6592	NPC472107
Remote Similarity	0.6592	NPC282103
Remote Similarity	0.6592	NPC79062
Remote Similarity	0.6591	NPC141377

Drug Structure

NPD4805 OpenBabel08211705272D 27 27 0 0 0 0 0 0 0 0999 V2000 -7.7942 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 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 -5.0000 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 1.5000 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 -2.5981 -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 0.0000 1.0000 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 -2.5981 -3.5000 0.0000 C 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 3 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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 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 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 3 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 M CHG 1 23 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	363.26
ALogP	-4.5253
MLogP	3.22
XLogP	6.522
HDA	4
HBD	1
Rotatable Bonds	18
TPSA	62.77
RO5 Violation	2