NPASS drugs

Drug Information

Drug ID:	NPD3126
Drug Name:	Glibornuride
Molecular Formula:	C18H26N2O4S
Canonical SMILES:	Cc1ccc(cc1)S(=O)(=O)NC(=N[C@@H]1[C@H](O)[C@]2(C([C@@H]1CC2)(C)C)C)O
Standard InCHI:	InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1
Standard InCHIKey:	RMTYNAPTNBJHQI-LLDVTBCESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3126

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	101
0.1-0.2	909
0.2-0.3	2855
0.3-0.4	17264
0.4-0.5	9066
0.5-0.6	670
0.6-0.7	25
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	0.6794	NPC317400
Remote Similarity	0.641	NPC132847
Remote Similarity	0.6331	NPC224610
Remote Similarity	0.6331	NPC113326
Remote Similarity	0.6331	NPC194390
Remote Similarity	0.6331	NPC88267
Remote Similarity	0.6282	NPC32858
Remote Similarity	0.6282	NPC194857
Remote Similarity	0.6194	NPC40488
Remote Similarity	0.6121	NPC475578
Remote Similarity	0.6107	NPC254088
Remote Similarity	0.6104	NPC472414
Remote Similarity	0.6076	NPC42423
Remote Similarity	0.6067	NPC314992
Remote Similarity	0.6065	NPC278097
Remote Similarity	0.6061	NPC311330
Remote Similarity	0.6058	NPC25565
Remote Similarity	0.604	NPC2265
Remote Similarity	0.6038	NPC3202
Remote Similarity	0.6024	NPC44649
Remote Similarity	0.6014	NPC473501
Remote Similarity	0.6014	NPC475439
Remote Similarity	0.6	NPC64897
Remote Similarity	0.6	NPC275839
Remote Similarity	0.6	NPC90693
Remote Similarity	0.5987	NPC295478
Remote Similarity	0.5987	NPC71271
Remote Similarity	0.5974	NPC472415
Remote Similarity	0.5928	NPC328824
Remote Similarity	0.5926	NPC478140
Remote Similarity	0.5896	NPC93343
Remote Similarity	0.5887	NPC469457
Remote Similarity	0.5871	NPC35996
Remote Similarity	0.587	NPC303045
Remote Similarity	0.587	NPC161972
Remote Similarity	0.587	NPC58674
Remote Similarity	0.5867	NPC188010
Remote Similarity	0.5858	NPC212799
Remote Similarity	0.5858	NPC476757
Remote Similarity	0.5847	NPC203005
Remote Similarity	0.5828	NPC208725
Remote Similarity	0.5818	NPC239770
Remote Similarity	0.5813	NPC183722
Remote Similarity	0.581	NPC208280
Remote Similarity	0.5806	NPC252878
Remote Similarity	0.5806	NPC109151
Remote Similarity	0.5805	NPC217801
Remote Similarity	0.5802	NPC228511
Remote Similarity	0.5795	NPC73644
Remote Similarity	0.5789	NPC470274
Remote Similarity	0.5786	NPC116057
Remote Similarity	0.5786	NPC472413
Remote Similarity	0.5779	NPC478014
Remote Similarity	0.5779	NPC478016
Remote Similarity	0.5779	NPC478015
Remote Similarity	0.5774	NPC472103
Remote Similarity	0.5769	NPC46427
Remote Similarity	0.5767	NPC113325
Remote Similarity	0.5767	NPC279045
Remote Similarity	0.5764	NPC56168
Remote Similarity	0.5752	NPC310467
Remote Similarity	0.5749	NPC471516
Remote Similarity	0.5745	NPC226096
Remote Similarity	0.5745	NPC290515
Remote Similarity	0.5745	NPC303611
Remote Similarity	0.5745	NPC108606
Remote Similarity	0.5745	NPC164514
Remote Similarity	0.5732	NPC175870
Remote Similarity	0.5724	NPC471133
Remote Similarity	0.5714	NPC473922
Remote Similarity	0.5686	NPC169328
Remote Similarity	0.5685	NPC327481
Remote Similarity	0.5679	NPC246913
Remote Similarity	0.5677	NPC476990
Remote Similarity	0.5677	NPC477061
Remote Similarity	0.5677	NPC190663
Remote Similarity	0.5677	NPC80150
Remote Similarity	0.5677	NPC45777
Remote Similarity	0.5674	NPC311242
Remote Similarity	0.5674	NPC476750
Remote Similarity	0.5674	NPC324602
Remote Similarity	0.5667	NPC474584
Remote Similarity	0.5664	NPC228400
Remote Similarity	0.5664	NPC214200
Remote Similarity	0.5658	NPC9274
Remote Similarity	0.5655	NPC304761
Remote Similarity	0.5655	NPC147000
Remote Similarity	0.5655	NPC150254
Remote Similarity	0.5655	NPC226778
Remote Similarity	0.5652	NPC226438
Remote Similarity	0.565	NPC235460
Remote Similarity	0.5649	NPC237420
Remote Similarity	0.5641	NPC202521
Remote Similarity	0.563	NPC243166
Remote Similarity	0.5629	NPC474544
Remote Similarity	0.5629	NPC243162
Remote Similarity	0.5629	NPC1986
Remote Similarity	0.5621	NPC472862
Remote Similarity	0.5616	NPC211551
Remote Similarity	0.5605	NPC160493

Drug Structure

NPD3126 OpenBabel08211702562D 28 30 0 0 1 0 0 0 0 0999 V2000 -0.3983 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 0.6107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1612 -0.1284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6368 -0.7829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4211 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -0.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -0.6983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8333 -0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 1.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 1.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 2.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 1.5942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 2.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 1.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 12 25 1 0 0 0 0 13 9 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 6 0 0 0 15 18 1 6 0 0 0 15 21 1 0 0 0 0 16 19 2 3 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 4 1 1 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 24 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08962
ChEMBL	CHEMBL529888
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02427
PubChem CID
ChEBI	135545
CAS Number	26944-48-9

Drug Properties

Molecular Weight	366.16
ALogP	0.6674
MLogP	2.67
XLogP	4.068
HDA	6
HBD	3
Rotatable Bonds	10
TPSA	107.37
RO5 Violation	0