NPASS drugs

Drug Information

Drug ID:	NPD938
Drug Name:	Lornoxicam
Molecular Formula:	C13H10ClN3O4S2
Canonical SMILES:	Clc1sc2c(c1)S(=O)(=O)N(C(=C2O)C(=Nc1ccccn1)O)C
Standard InCHI:	InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)
Standard InCHIKey:	WLHQHAUOOXYABV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD938

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	546
0.1-0.2	11320
0.2-0.3	12714
0.3-0.4	3511
0.4-0.5	1964
0.5-0.6	814
0.6-0.7	21
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	0.6779	NPC143325
Remote Similarity	0.65	NPC328029
Remote Similarity	0.6328	NPC212125
Remote Similarity	0.6284	NPC471312
Remote Similarity	0.623	NPC29702
Remote Similarity	0.6215	NPC151489
Remote Similarity	0.6205	NPC25899
Remote Similarity	0.6188	NPC174421
Remote Similarity	0.6154	NPC472289
Remote Similarity	0.6145	NPC306397
Remote Similarity	0.6106	NPC74382
Remote Similarity	0.6106	NPC206251
Remote Similarity	0.6105	NPC84268
Remote Similarity	0.6105	NPC220523
Remote Similarity	0.6103	NPC138018
Remote Similarity	0.6096	NPC318935
Remote Similarity	0.6091	NPC48192
Remote Similarity	0.6089	NPC135488
Remote Similarity	0.6056	NPC165370
Remote Similarity	0.6048	NPC134079
Remote Similarity	0.6	NPC188104
Remote Similarity	0.5971	NPC249662
Remote Similarity	0.5962	NPC156059
Remote Similarity	0.5942	NPC219963
Remote Similarity	0.5942	NPC161887
Remote Similarity	0.5942	NPC266551
Remote Similarity	0.5939	NPC212742
Remote Similarity	0.5938	NPC302159
Remote Similarity	0.5924	NPC224327
Remote Similarity	0.5922	NPC149402
Remote Similarity	0.5917	NPC469308
Remote Similarity	0.59	NPC162268
Remote Similarity	0.5896	NPC473901
Remote Similarity	0.5891	NPC319456
Remote Similarity	0.5874	NPC248454
Remote Similarity	0.5873	NPC32002
Remote Similarity	0.5873	NPC315348
Remote Similarity	0.5871	NPC471178
Remote Similarity	0.5866	NPC56856
Remote Similarity	0.5853	NPC212213
Remote Similarity	0.585	NPC59779
Remote Similarity	0.585	NPC124542
Remote Similarity	0.585	NPC471177
Remote Similarity	0.5838	NPC256893
Remote Similarity	0.5833	NPC471323
Remote Similarity	0.5796	NPC471603
Remote Similarity	0.5792	NPC471313
Remote Similarity	0.5792	NPC471311
Remote Similarity	0.5787	NPC11863
Remote Similarity	0.5784	NPC473764
Remote Similarity	0.5784	NPC314940
Remote Similarity	0.5784	NPC315320
Remote Similarity	0.5784	NPC164664
Remote Similarity	0.5779	NPC469897
Remote Similarity	0.5769	NPC132631
Remote Similarity	0.5769	NPC103687
Remote Similarity	0.5767	NPC114310
Remote Similarity	0.5764	NPC41717
Remote Similarity	0.5762	NPC48938
Remote Similarity	0.5762	NPC163055
Remote Similarity	0.5758	NPC120070
Remote Similarity	0.5756	NPC14651
Remote Similarity	0.5756	NPC121658
Remote Similarity	0.5753	NPC324611
Remote Similarity	0.5749	NPC203754
Remote Similarity	0.5749	NPC150048
Remote Similarity	0.5743	NPC473057
Remote Similarity	0.5743	NPC97367
Remote Similarity	0.5742	NPC168486
Remote Similarity	0.5742	NPC222592
Remote Similarity	0.5729	NPC169586
Remote Similarity	0.5726	NPC178664
Remote Similarity	0.5721	NPC131718
Remote Similarity	0.572	NPC39092
Remote Similarity	0.5708	NPC239954
Remote Similarity	0.5707	NPC476518
Remote Similarity	0.5697	NPC316756
Remote Similarity	0.5689	NPC475024
Remote Similarity	0.5686	NPC98187
Remote Similarity	0.5686	NPC49217
Remote Similarity	0.568	NPC470498
Remote Similarity	0.5678	NPC107160
Remote Similarity	0.5678	NPC63562
Remote Similarity	0.5676	NPC287895
Remote Similarity	0.5673	NPC315715
Remote Similarity	0.5672	NPC477591
Remote Similarity	0.5671	NPC197141
Remote Similarity	0.5668	NPC198673
Remote Similarity	0.5668	NPC226202
Remote Similarity	0.566	NPC55038
Remote Similarity	0.5659	NPC278874
Remote Similarity	0.5652	NPC313730
Remote Similarity	0.5648	NPC476454
Remote Similarity	0.5644	NPC63338
Remote Similarity	0.5644	NPC324203
Remote Similarity	0.5644	NPC322976
Remote Similarity	0.5641	NPC167400
Remote Similarity	0.564	NPC231655
Remote Similarity	0.5637	NPC41333
Remote Similarity	0.5636	NPC248782
Remote Similarity	0.5634	NPC20249
Remote Similarity	0.5631	NPC91895
Remote Similarity	0.5631	NPC98864
Remote Similarity	0.5628	NPC312860
Remote Similarity	0.5625	NPC317054
Remote Similarity	0.5622	NPC269919
Remote Similarity	0.5622	NPC132680
Remote Similarity	0.5619	NPC470403
Remote Similarity	0.5619	NPC470404
Remote Similarity	0.5619	NPC320863
Remote Similarity	0.5619	NPC42979
Remote Similarity	0.5619	NPC470394
Remote Similarity	0.5617	NPC130570
Remote Similarity	0.5616	NPC282231
Remote Similarity	0.5616	NPC242209
Remote Similarity	0.5611	NPC476167
Remote Similarity	0.5605	NPC182507
Remote Similarity	0.5604	NPC158129
Remote Similarity	0.5604	NPC476688
Remote Similarity	0.5604	NPC252590
Remote Similarity	0.5604	NPC476686
Remote Similarity	0.5604	NPC105758
Remote Similarity	0.5604	NPC253810
Remote Similarity	0.56	NPC33229
Remote Similarity	0.56	NPC263455

Drug Structure

NPD938 OpenBabel08201723592D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 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 0.3364 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -1.7321 1.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 3.4487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 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 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 2 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 2 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 3 0 0 0 13 19 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	DIB015995
DrugBank	DB06725
ChEMBL	CHEMBL1569487
IUPHAR/BPS
PharmaGKB	PA165958395
KEGG Drug	D01866
PubChem CID
ChEBI	31783
CAS Number	70374-39-9

Drug Properties

Molecular Weight	370.98
ALogP	-0.3336
MLogP	1.79
XLogP	2.866
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	139.71
RO5 Violation	0