NPASS drugs

Drug Information

Drug ID:	NPD707
Drug Name:	Triamterene
Molecular Formula:	C12H11N7
Canonical SMILES:	N=c1nc2[nH]c(=N)[nH]c(c2nc1c1ccccc1)N
Standard InCHI:	InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
Standard InCHIKey:	FNYLWPVRPXGIIP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD707

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	500
0.1-0.2	5850
0.2-0.3	11459
0.3-0.4	10340
0.4-0.5	2270
0.5-0.6	425
0.6-0.7	44
0.7-0.8	2
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	0.7456	NPC314141
Intermediate Similarity	0.7238	NPC7067
Remote Similarity	0.6759	NPC322040
Remote Similarity	0.6612	NPC288232
Remote Similarity	0.6606	NPC469330
Remote Similarity	0.6581	NPC164802
Remote Similarity	0.6552	NPC473498
Remote Similarity	0.6545	NPC108339
Remote Similarity	0.6522	NPC275467
Remote Similarity	0.6504	NPC313449
Remote Similarity	0.6486	NPC471319
Remote Similarity	0.6486	NPC471320
Remote Similarity	0.6481	NPC476160
Remote Similarity	0.6441	NPC302790
Remote Similarity	0.6311	NPC296163
Remote Similarity	0.6296	NPC262393
Remote Similarity	0.6286	NPC119677
Remote Similarity	0.6273	NPC226438
Remote Similarity	0.6263	NPC244738
Remote Similarity	0.624	NPC192209
Remote Similarity	0.6238	NPC139658
Remote Similarity	0.6224	NPC229235
Remote Similarity	0.6212	NPC313722
Remote Similarity	0.62	NPC112609
Remote Similarity	0.62	NPC122327
Remote Similarity	0.62	NPC113000
Remote Similarity	0.6179	NPC187036
Remote Similarity	0.6176	NPC98269
Remote Similarity	0.6176	NPC325662
Remote Similarity	0.6167	NPC77294
Remote Similarity	0.614	NPC311242
Remote Similarity	0.6117	NPC12857
Remote Similarity	0.6111	NPC114209
Remote Similarity	0.6106	NPC161972
Remote Similarity	0.6106	NPC303045
Remote Similarity	0.6102	NPC469974
Remote Similarity	0.6075	NPC169016
Remote Similarity	0.6074	NPC325479
Remote Similarity	0.6061	NPC219246
Remote Similarity	0.6045	NPC9856
Remote Similarity	0.6043	NPC125746
Remote Similarity	0.604	NPC299134
Remote Similarity	0.6036	NPC191444
Remote Similarity	0.6019	NPC290638
Remote Similarity	0.6016	NPC275410
Remote Similarity	0.6	NPC472258
Remote Similarity	0.5984	NPC470127
Remote Similarity	0.598	NPC276699
Remote Similarity	0.5972	NPC204141
Remote Similarity	0.5963	NPC258046
Remote Similarity	0.5963	NPC203076
Remote Similarity	0.5948	NPC317642
Remote Similarity	0.5946	NPC176858
Remote Similarity	0.5923	NPC273830
Remote Similarity	0.5912	NPC101165
Remote Similarity	0.5909	NPC473031
Remote Similarity	0.5909	NPC471638
Remote Similarity	0.5893	NPC78154
Remote Similarity	0.5873	NPC205652
Remote Similarity	0.5856	NPC30445
Remote Similarity	0.5845	NPC2823
Remote Similarity	0.5833	NPC328683
Remote Similarity	0.5833	NPC283130
Remote Similarity	0.5827	NPC317031
Remote Similarity	0.5826	NPC329430
Remote Similarity	0.5825	NPC98976
Remote Similarity	0.5804	NPC470877
Remote Similarity	0.5804	NPC173991
Remote Similarity	0.5789	NPC108800
Remote Similarity	0.5776	NPC25565
Remote Similarity	0.5772	NPC469975
Remote Similarity	0.5769	NPC271642
Remote Similarity	0.5766	NPC262295
Remote Similarity	0.5752	NPC121872
Remote Similarity	0.5752	NPC141139
Remote Similarity	0.5752	NPC159178
Remote Similarity	0.5752	NPC209764
Remote Similarity	0.5752	NPC471307
Remote Similarity	0.5752	NPC74936
Remote Similarity	0.5752	NPC78041
Remote Similarity	0.5752	NPC316108
Remote Similarity	0.575	NPC474430
Remote Similarity	0.5726	NPC475439
Remote Similarity	0.5726	NPC473501
Remote Similarity	0.5725	NPC476689
Remote Similarity	0.5725	NPC476685
Remote Similarity	0.5725	NPC476687
Remote Similarity	0.5724	NPC314114
Remote Similarity	0.5714	NPC143872
Remote Similarity	0.5714	NPC111233
Remote Similarity	0.5714	NPC12429
Remote Similarity	0.5702	NPC245259
Remote Similarity	0.5701	NPC192623
Remote Similarity	0.5692	NPC220698
Remote Similarity	0.5688	NPC104070
Remote Similarity	0.5686	NPC121708
Remote Similarity	0.5686	NPC125144
Remote Similarity	0.5658	NPC84317
Remote Similarity	0.5649	NPC122141
Remote Similarity	0.5638	NPC198841
Remote Similarity	0.5614	NPC172128
Remote Similarity	0.5613	NPC225018
Remote Similarity	0.5612	NPC22079
Remote Similarity	0.5612	NPC50266
Remote Similarity	0.5603	NPC300299
Remote Similarity	0.5603	NPC471309

Drug Structure

NPD707 OpenBabel08201723412D 25 27 0 0 0 0 0 0 0 0999 V2000 5.1962 3.0000 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 4.3301 3.5000 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 3.4641 3.0000 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 2.5981 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 2.5981 0.5000 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 0.8660 0.5000 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 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 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 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000575
DrugBank	DB00384
ChEMBL	CHEMBL585
IUPHAR/BPS	4329
PharmaGKB	PA451752
KEGG Drug	D00386
PubChem CID	5546
ChEBI	9671
CAS Number	396-01-0

Drug Properties

Molecular Weight	253.11
ALogP	-1.8715
MLogP	2.01
XLogP	3.217
HDA	7
HBD	5
Rotatable Bonds	2
TPSA	122.5
RO5 Violation	0