NPASS drugs

Drug Information

Drug ID:	NPD1260
Drug Name:	Meloxicam
Molecular Formula:	C14H13N3O4S2
Canonical SMILES:	Cc1cnc(s1)N=C(C1=C(O)c2ccccc2S(=O)(=O)N1C)O
Standard InCHI:	InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
Standard InCHIKey:	ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1260

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	286
0.1-0.2	3009
0.2-0.3	10098
0.3-0.4	13326
0.4-0.5	3601
0.5-0.6	565
0.6-0.7	5
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	0.6289	NPC249662
Remote Similarity	0.6142	NPC161143
Remote Similarity	0.6126	NPC24990
Remote Similarity	0.6077	NPC75498
Remote Similarity	0.6077	NPC143325
Remote Similarity	0.5946	NPC282531
Remote Similarity	0.5941	NPC238242
Remote Similarity	0.5939	NPC248454
Remote Similarity	0.5928	NPC476103
Remote Similarity	0.5859	NPC161242
Remote Similarity	0.5845	NPC106235
Remote Similarity	0.5845	NPC239660
Remote Similarity	0.5833	NPC472289
Remote Similarity	0.5825	NPC475920
Remote Similarity	0.5821	NPC163055
Remote Similarity	0.58	NPC25316
Remote Similarity	0.58	NPC263485
Remote Similarity	0.58	NPC229160
Remote Similarity	0.5781	NPC131718
Remote Similarity	0.5779	NPC476080
Remote Similarity	0.5779	NPC475534
Remote Similarity	0.5769	NPC39092
Remote Similarity	0.5765	NPC164664
Remote Similarity	0.5759	NPC212742
Remote Similarity	0.5756	NPC188104
Remote Similarity	0.575	NPC475330
Remote Similarity	0.5748	NPC257511
Remote Similarity	0.5728	NPC329961
Remote Similarity	0.5728	NPC122427
Remote Similarity	0.5722	NPC162268
Remote Similarity	0.5721	NPC174652
Remote Similarity	0.5697	NPC41982
Remote Similarity	0.5692	NPC471178
Remote Similarity	0.5687	NPC212213
Remote Similarity	0.5686	NPC96016
Remote Similarity	0.5686	NPC49051
Remote Similarity	0.5681	NPC54537
Remote Similarity	0.5672	NPC42979
Remote Similarity	0.567	NPC282231
Remote Similarity	0.567	NPC124542
Remote Similarity	0.567	NPC59779
Remote Similarity	0.567	NPC471177
Remote Similarity	0.5667	NPC242209
Remote Similarity	0.5662	NPC242923
Remote Similarity	0.566	NPC328793
Remote Similarity	0.5657	NPC252590
Remote Similarity	0.565	NPC224764
Remote Similarity	0.5642	NPC475350
Remote Similarity	0.5642	NPC145178
Remote Similarity	0.5642	NPC14877
Remote Similarity	0.5641	NPC102423
Remote Similarity	0.5641	NPC194640
Remote Similarity	0.5636	NPC251036
Remote Similarity	0.5625	NPC141353
Remote Similarity	0.5619	NPC279918
Remote Similarity	0.561	NPC314002
Remote Similarity	0.5606	NPC314940
Remote Similarity	0.5606	NPC473764

Drug Structure

NPD1260 OpenBabel08211700192D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.9535 4.1160 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 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 2.0000 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 -5.0468 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 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 0.5000 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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -4.3776 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 S 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 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 3 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010390; DAP000971
DrugBank	DB00814
ChEMBL	CHEMBL599
IUPHAR/BPS	7220
PharmaGKB	PA450353
KEGG Drug	D00969
PubChem CID	54677470
ChEBI	6741
CAS Number	71125-38-7

Drug Properties

Molecular Weight	351.03
ALogP	-0.4278
MLogP	2.01
XLogP	3.093
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	139.71
RO5 Violation	0