NPASS drugs

Drug Information

Drug ID:	NPD2542
Drug Name:
Molecular Formula:	C17H21N3O4S
Canonical SMILES:	OC(=Nc1ccccc1)Nc1cc(oc1C)S(=O)(=O)N1CCCCC1
Standard InCHI:	InChI=1S/C17H21N3O4S/c1-13-15(19-17(21)18-14-8-4-2-5-9-14)12-16(24-13)25(22,23)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H2,18,19,21)
Standard InCHIKey:	LVOVQRPAMXCXTM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2542

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	239
0.1-0.2	3811
0.2-0.3	9057
0.3-0.4	6376
0.4-0.5	10072
0.5-0.6	1299
0.6-0.7	36
0.7-0.8	0
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
Remote Similarity	0.6806	NPC471648
Remote Similarity	0.6649	NPC471652
Remote Similarity	0.6402	NPC320751
Remote Similarity	0.6354	NPC476475
Remote Similarity	0.6345	NPC73280
Remote Similarity	0.6287	NPC314659
Remote Similarity	0.6283	NPC315257
Remote Similarity	0.6279	NPC478075
Remote Similarity	0.6238	NPC197335
Remote Similarity	0.6222	NPC297584
Remote Similarity	0.622	NPC198401
Remote Similarity	0.6173	NPC299582
Remote Similarity	0.6167	NPC208022
Remote Similarity	0.6154	NPC257763
Remote Similarity	0.6141	NPC47986
Remote Similarity	0.614	NPC41216
Remote Similarity	0.6119	NPC473432
Remote Similarity	0.6117	NPC87391
Remote Similarity	0.6106	NPC45389
Remote Similarity	0.6104	NPC196718
Remote Similarity	0.6103	NPC93653
Remote Similarity	0.607	NPC257851
Remote Similarity	0.6056	NPC112937
Remote Similarity	0.6053	NPC122886
Remote Similarity	0.6047	NPC214368
Remote Similarity	0.604	NPC8467
Remote Similarity	0.604	NPC286195
Remote Similarity	0.6034	NPC102593
Remote Similarity	0.6031	NPC471649
Remote Similarity	0.6029	NPC283810
Remote Similarity	0.6029	NPC475685
Remote Similarity	0.6028	NPC241263
Remote Similarity	0.6027	NPC285192
Remote Similarity	0.6022	NPC43477
Remote Similarity	0.6019	NPC288759
Remote Similarity	0.6	NPC270301
Remote Similarity	0.599	NPC235194
Remote Similarity	0.5989	NPC325857
Remote Similarity	0.5982	NPC198160
Remote Similarity	0.5974	NPC66777
Remote Similarity	0.5974	NPC471762
Remote Similarity	0.5963	NPC301292
Remote Similarity	0.5963	NPC313112
Remote Similarity	0.5962	NPC108847
Remote Similarity	0.5957	NPC168750
Remote Similarity	0.5951	NPC70092
Remote Similarity	0.5951	NPC85613
Remote Similarity	0.5947	NPC323969
Remote Similarity	0.5945	NPC15987
Remote Similarity	0.5929	NPC248601
Remote Similarity	0.5926	NPC260601
Remote Similarity	0.5922	NPC472163
Remote Similarity	0.5919	NPC116178
Remote Similarity	0.5909	NPC16249
Remote Similarity	0.5907	NPC234933
Remote Similarity	0.5907	NPC100863
Remote Similarity	0.5907	NPC314223
Remote Similarity	0.5893	NPC217903
Remote Similarity	0.5893	NPC321166
Remote Similarity	0.5893	NPC30749
Remote Similarity	0.5888	NPC301163
Remote Similarity	0.5888	NPC470787
Remote Similarity	0.5888	NPC472539
Remote Similarity	0.5888	NPC472540
Remote Similarity	0.5885	NPC300596
Remote Similarity	0.5885	NPC150308
Remote Similarity	0.5885	NPC237649
Remote Similarity	0.5885	NPC165964
Remote Similarity	0.5874	NPC218303
Remote Similarity	0.5874	NPC5167
Remote Similarity	0.5871	NPC471651
Remote Similarity	0.587	NPC258048
Remote Similarity	0.5868	NPC161801
Remote Similarity	0.5867	NPC176113
Remote Similarity	0.5864	NPC471647
Remote Similarity	0.5864	NPC471646
Remote Similarity	0.5862	NPC157931
Remote Similarity	0.586	NPC472542
Remote Similarity	0.586	NPC163867
Remote Similarity	0.586	NPC472541
Remote Similarity	0.5855	NPC144691
Remote Similarity	0.5849	NPC475411
Remote Similarity	0.5848	NPC305542
Remote Similarity	0.5845	NPC28368
Remote Similarity	0.5845	NPC288305
Remote Similarity	0.5838	NPC173295
Remote Similarity	0.5837	NPC194740
Remote Similarity	0.5822	NPC114039
Remote Similarity	0.5822	NPC206109
Remote Similarity	0.5821	NPC314861
Remote Similarity	0.582	NPC476462
Remote Similarity	0.5818	NPC473239
Remote Similarity	0.5816	NPC203424
Remote Similarity	0.5816	NPC206372
Remote Similarity	0.5815	NPC471197
Remote Similarity	0.5805	NPC475607
Remote Similarity	0.5802	NPC174629
Remote Similarity	0.5801	NPC122436
Remote Similarity	0.58	NPC113056
Remote Similarity	0.58	NPC204867
Remote Similarity	0.58	NPC138293
Remote Similarity	0.5796	NPC50511
Remote Similarity	0.5796	NPC153452
Remote Similarity	0.5796	NPC50562
Remote Similarity	0.5792	NPC225400
Remote Similarity	0.5792	NPC148889
Remote Similarity	0.5789	NPC471198
Remote Similarity	0.5787	NPC260434
Remote Similarity	0.5777	NPC474081
Remote Similarity	0.5777	NPC315631
Remote Similarity	0.5775	NPC1820
Remote Similarity	0.5775	NPC92803
Remote Similarity	0.5771	NPC67658
Remote Similarity	0.5767	NPC230313
Remote Similarity	0.5766	NPC212123
Remote Similarity	0.5766	NPC472538
Remote Similarity	0.5766	NPC470786
Remote Similarity	0.5766	NPC471155
Remote Similarity	0.5759	NPC474366
Remote Similarity	0.5756	NPC475594
Remote Similarity	0.5755	NPC18890
Remote Similarity	0.5747	NPC473422
Remote Similarity	0.574	NPC329567
Remote Similarity	0.574	NPC330683
Remote Similarity	0.574	NPC270241
Remote Similarity	0.5733	NPC314633
Remote Similarity	0.5726	NPC478078
Remote Similarity	0.5722	NPC223873
Remote Similarity	0.5721	NPC195787
Remote Similarity	0.5721	NPC246140
Remote Similarity	0.5714	NPC477160
Remote Similarity	0.5714	NPC314948
Remote Similarity	0.5714	NPC329830
Remote Similarity	0.5708	NPC101350
Remote Similarity	0.5708	NPC115588
Remote Similarity	0.5701	NPC22476
Remote Similarity	0.5699	NPC253476
Remote Similarity	0.5696	NPC288987
Remote Similarity	0.5696	NPC168209
Remote Similarity	0.5694	NPC243626
Remote Similarity	0.569	NPC478141
Remote Similarity	0.5689	NPC25961
Remote Similarity	0.5674	NPC469961
Remote Similarity	0.5673	NPC474041
Remote Similarity	0.5673	NPC475094
Remote Similarity	0.5673	NPC475761
Remote Similarity	0.5672	NPC329631
Remote Similarity	0.5667	NPC235685
Remote Similarity	0.5667	NPC477589
Remote Similarity	0.5667	NPC477587
Remote Similarity	0.5667	NPC314702
Remote Similarity	0.5665	NPC127362
Remote Similarity	0.5664	NPC146418
Remote Similarity	0.5662	NPC220408
Remote Similarity	0.5662	NPC103361
Remote Similarity	0.566	NPC187145
Remote Similarity	0.5659	NPC85482
Remote Similarity	0.5656	NPC208522
Remote Similarity	0.5654	NPC474059
Remote Similarity	0.5652	NPC87560
Remote Similarity	0.5652	NPC471321
Remote Similarity	0.5652	NPC134702
Remote Similarity	0.5652	NPC471306
Remote Similarity	0.5652	NPC195120
Remote Similarity	0.565	NPC477161
Remote Similarity	0.5649	NPC182222
Remote Similarity	0.5647	NPC90019
Remote Similarity	0.5644	NPC189116
Remote Similarity	0.5642	NPC478049
Remote Similarity	0.564	NPC469829
Remote Similarity	0.5636	NPC268170
Remote Similarity	0.5635	NPC315632
Remote Similarity	0.5634	NPC469830
Remote Similarity	0.5633	NPC322064
Remote Similarity	0.5631	NPC473460
Remote Similarity	0.5631	NPC317572
Remote Similarity	0.563	NPC49547
Remote Similarity	0.5625	NPC9475
Remote Similarity	0.5625	NPC478040
Remote Similarity	0.5625	NPC321428
Remote Similarity	0.5622	NPC135950
Remote Similarity	0.5622	NPC231862
Remote Similarity	0.5622	NPC220851
Remote Similarity	0.5622	NPC175150
Remote Similarity	0.5622	NPC243633
Remote Similarity	0.562	NPC477586
Remote Similarity	0.562	NPC477585
Remote Similarity	0.562	NPC477588
Remote Similarity	0.562	NPC477590
Remote Similarity	0.5619	NPC286692
Remote Similarity	0.5619	NPC118776
Remote Similarity	0.5616	NPC471130
Remote Similarity	0.5615	NPC316224
Remote Similarity	0.5614	NPC268223
Remote Similarity	0.5611	NPC98864
Remote Similarity	0.5609	NPC15384
Remote Similarity	0.5609	NPC244425
Remote Similarity	0.5608	NPC307682
Remote Similarity	0.5607	NPC110741
Remote Similarity	0.5605	NPC87714

Drug Structure

NPD2542 OpenBabel08211702172D 27 29 0 0 0 0 0 0 0 0999 V2000 3.3479 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 -1.5337 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 6.2976 -2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 -0.5392 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 -0.1324 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 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 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 4.2614 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -0.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 1.0878 0.0000 N 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 5.0704 1.2688 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 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 3.2433 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 0.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 3 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 23 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018016
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2810413
ChEBI
CAS Number

Drug Properties

Molecular Weight	363.13
ALogP	-1.5664
MLogP	2.45
XLogP	3.755
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	103.52
RO5 Violation	0