NPASS drugs

Drug Information

Drug ID:	NPD5782
Drug Name:	Naluzotan
Molecular Formula:	C23H38N4O3S
Canonical SMILES:	CC(=Nc1cccc(c1)N1CCN(CC1)CCCCNS(=O)(=O)CC1CCCCC1)O
Standard InCHI:	InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)
Standard InCHIKey:	SPWZXWDPAWDKQE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5782

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	173
0.1-0.2	2500
0.2-0.3	14012
0.3-0.4	9499
0.4-0.5	3296
0.5-0.6	1317
0.6-0.7	92
0.7-0.8	1
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	0.7143	NPC291610
Remote Similarity	0.6861	NPC313449
Remote Similarity	0.6786	NPC475915
Remote Similarity	0.6776	NPC478040
Remote Similarity	0.6739	NPC192209
Remote Similarity	0.6736	NPC476950
Remote Similarity	0.6692	NPC474430
Remote Similarity	0.6691	NPC296163
Remote Similarity	0.6554	NPC53044
Remote Similarity	0.6444	NPC302790
Remote Similarity	0.6443	NPC476689
Remote Similarity	0.6443	NPC476685
Remote Similarity	0.6443	NPC476687
Remote Similarity	0.6438	NPC252794
Remote Similarity	0.6433	NPC264589
Remote Similarity	0.6419	NPC473417
Remote Similarity	0.638	NPC469897
Remote Similarity	0.6358	NPC184437
Remote Similarity	0.6358	NPC313352
Remote Similarity	0.6357	NPC218710
Remote Similarity	0.6349	NPC78154
Remote Similarity	0.6331	NPC187036
Remote Similarity	0.6309	NPC472245
Remote Similarity	0.6306	NPC477977
Remote Similarity	0.6273	NPC206592
Remote Similarity	0.6268	NPC31651
Remote Similarity	0.6258	NPC130251
Remote Similarity	0.6242	NPC150863
Remote Similarity	0.6242	NPC328590
Remote Similarity	0.6241	NPC288232
Remote Similarity	0.6224	NPC264580
Remote Similarity	0.6222	NPC313362
Remote Similarity	0.6218	NPC186284
Remote Similarity	0.6218	NPC22082
Remote Similarity	0.62	NPC9856
Remote Similarity	0.6197	NPC313673
Remote Similarity	0.6179	NPC134825
Remote Similarity	0.6174	NPC478079
Remote Similarity	0.6173	NPC475763
Remote Similarity	0.6159	NPC329896
Remote Similarity	0.6159	NPC475090
Remote Similarity	0.6159	NPC475105
Remote Similarity	0.6149	NPC321617
Remote Similarity	0.6148	NPC307456
Remote Similarity	0.6145	NPC221786
Remote Similarity	0.6145	NPC475990
Remote Similarity	0.6145	NPC474880
Remote Similarity	0.6115	NPC470301
Remote Similarity	0.6111	NPC262295
Remote Similarity	0.6108	NPC68650
Remote Similarity	0.6093	NPC280807
Remote Similarity	0.6093	NPC314431
Remote Similarity	0.6093	NPC89490
Remote Similarity	0.6087	NPC254798
Remote Similarity	0.6087	NPC164802
Remote Similarity	0.6084	NPC222029
Remote Similarity	0.6084	NPC104345
Remote Similarity	0.608	NPC229477
Remote Similarity	0.6078	NPC471322
Remote Similarity	0.6076	NPC59084
Remote Similarity	0.6067	NPC145754
Remote Similarity	0.6067	NPC469949
Remote Similarity	0.6065	NPC198988
Remote Similarity	0.6051	NPC243162
Remote Similarity	0.6049	NPC109787
Remote Similarity	0.6048	NPC15839
Remote Similarity	0.6048	NPC276085
Remote Similarity	0.6039	NPC162417
Remote Similarity	0.6039	NPC316104
Remote Similarity	0.6038	NPC63157
Remote Similarity	0.6038	NPC473868
Remote Similarity	0.6037	NPC117032
Remote Similarity	0.6029	NPC328877
Remote Similarity	0.6026	NPC471313
Remote Similarity	0.6026	NPC325252
Remote Similarity	0.6026	NPC471311
Remote Similarity	0.6025	NPC470440
Remote Similarity	0.6025	NPC469735
Remote Similarity	0.6024	NPC84317
Remote Similarity	0.6016	NPC315403
Remote Similarity	0.6014	NPC434
Remote Similarity	0.6014	NPC79618
Remote Similarity	0.6014	NPC328683
Remote Similarity	0.6014	NPC283130
Remote Similarity	0.6013	NPC88097
Remote Similarity	0.6013	NPC194857
Remote Similarity	0.6013	NPC32858
Remote Similarity	0.6013	NPC301760
Remote Similarity	0.6012	NPC229173
Remote Similarity	0.6011	NPC472294
Remote Similarity	0.6	NPC311330
Remote Similarity	0.6	NPC472103
Remote Similarity	0.6	NPC300299
Remote Similarity	0.5988	NPC469740
Remote Similarity	0.5986	NPC314141
Remote Similarity	0.5986	NPC71684
Remote Similarity	0.5985	NPC471319
Remote Similarity	0.5985	NPC471320
Remote Similarity	0.5977	NPC475097
Remote Similarity	0.5969	NPC92689
Remote Similarity	0.5964	NPC476219
Remote Similarity	0.5962	NPC325599
Remote Similarity	0.5959	NPC226143
Remote Similarity	0.5954	NPC476483
Remote Similarity	0.5952	NPC154478
Remote Similarity	0.5952	NPC36495
Remote Similarity	0.5951	NPC21605
Remote Similarity	0.5944	NPC205652
Remote Similarity	0.5941	NPC189116
Remote Similarity	0.5941	NPC21174
Remote Similarity	0.5941	NPC328270
Remote Similarity	0.5941	NPC271797
Remote Similarity	0.5938	NPC469537
Remote Similarity	0.5931	NPC254088
Remote Similarity	0.593	NPC317430
Remote Similarity	0.5924	NPC287358
Remote Similarity	0.592	NPC472123
Remote Similarity	0.5918	NPC258531
Remote Similarity	0.5918	NPC161956
Remote Similarity	0.5918	NPC112373
Remote Similarity	0.5912	NPC2823
Remote Similarity	0.5909	NPC108339
Remote Similarity	0.5909	NPC329430
Remote Similarity	0.5899	NPC20322
Remote Similarity	0.5894	NPC166424
Remote Similarity	0.5894	NPC245244
Remote Similarity	0.5894	NPC146373
Remote Similarity	0.5889	NPC307396
Remote Similarity	0.5886	NPC189812
Remote Similarity	0.5886	NPC329688
Remote Similarity	0.5886	NPC314102
Remote Similarity	0.5886	NPC251722
Remote Similarity	0.5882	NPC469741
Remote Similarity	0.5879	NPC105818
Remote Similarity	0.5879	NPC24678
Remote Similarity	0.5879	NPC66936
Remote Similarity	0.5879	NPC33421
Remote Similarity	0.5879	NPC154602
Remote Similarity	0.5878	NPC257490
Remote Similarity	0.5878	NPC103292
Remote Similarity	0.5875	NPC115611
Remote Similarity	0.5875	NPC472241
Remote Similarity	0.5875	NPC2949
Remote Similarity	0.5868	NPC476297
Remote Similarity	0.5867	NPC290094
Remote Similarity	0.5866	NPC472110
Remote Similarity	0.5866	NPC472109
Remote Similarity	0.5862	NPC201634
Remote Similarity	0.5862	NPC470544
Remote Similarity	0.586	NPC471123
Remote Similarity	0.5855	NPC66699
Remote Similarity	0.5854	NPC471957
Remote Similarity	0.585	NPC291962
Remote Similarity	0.585	NPC177684
Remote Similarity	0.5849	NPC472243
Remote Similarity	0.5848	NPC476118
Remote Similarity	0.5843	NPC216713
Remote Similarity	0.5839	NPC268534
Remote Similarity	0.5833	NPC470550
Remote Similarity	0.5828	NPC27740
Remote Similarity	0.5828	NPC470343
Remote Similarity	0.5828	NPC472244
Remote Similarity	0.5828	NPC314372
Remote Similarity	0.5828	NPC204141
Remote Similarity	0.5824	NPC309531
Remote Similarity	0.5824	NPC472102
Remote Similarity	0.5822	NPC470545
Remote Similarity	0.5819	NPC14849
Remote Similarity	0.5818	NPC473329
Remote Similarity	0.5818	NPC37548
Remote Similarity	0.5818	NPC318086
Remote Similarity	0.5816	NPC110602
Remote Similarity	0.5816	NPC31385
Remote Similarity	0.5816	NPC75726
Remote Similarity	0.5814	NPC297532
Remote Similarity	0.5813	NPC104483
Remote Similarity	0.5811	NPC279385
Remote Similarity	0.5811	NPC179605
Remote Similarity	0.5808	NPC469760
Remote Similarity	0.5808	NPC469765
Remote Similarity	0.5808	NPC25008
Remote Similarity	0.5808	NPC73952
Remote Similarity	0.5808	NPC469763
Remote Similarity	0.5808	NPC259644
Remote Similarity	0.5808	NPC469786
Remote Similarity	0.5806	NPC282398
Remote Similarity	0.5805	NPC474897
Remote Similarity	0.5805	NPC472118
Remote Similarity	0.5805	NPC194411
Remote Similarity	0.5803	NPC175916
Remote Similarity	0.5802	NPC20144
Remote Similarity	0.5802	NPC190296
Remote Similarity	0.5802	NPC136002
Remote Similarity	0.5802	NPC470926
Remote Similarity	0.5799	NPC316910
Remote Similarity	0.5797	NPC275467
Remote Similarity	0.5789	NPC99632
Remote Similarity	0.5789	NPC85651
Remote Similarity	0.5789	NPC282339
Remote Similarity	0.5786	NPC469560

Drug Structure

NPD5782 OpenBabel08211708292D 33 35 0 0 0 0 0 0 0 0999 V2000 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 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 -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 -4.3301 2.5000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 N 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 -6.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 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 -5.1962 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 25 2 3 0 0 0 20 28 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 28 33 1 0 0 0 0 29 31 2 0 0 0 0 30 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000937
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11430856
ChEBI
CAS Number

Drug Properties

Molecular Weight	450.27
ALogP	-2.1355
MLogP	3.11
XLogP	4.175
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	93.62
RO5 Violation	0