NPASS drugs

Drug Information

Drug ID:	NPD1747
Drug Name:	Gliclazide
Molecular Formula:	C15H21N3O3S
Canonical SMILES:	OC(=NN1C[C@@H]2[C@H](C1)CCC2)NS(=O)(=O)c1ccc(cc1)C
Standard InCHI:	InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/t12-,13+
Standard InCHIKey:	BOVGTQGAOIONJV-BETUJISGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1747

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	107
0.1-0.2	1706
0.2-0.3	11686
0.3-0.4	14091
0.4-0.5	2964
0.5-0.6	318
0.6-0.7	15
0.7-0.8	2
0.8-0.85	1
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	0.8365	NPC317400
Intermediate Similarity	0.7045	NPC194857
Intermediate Similarity	0.7045	NPC32858
Remote Similarity	0.6538	NPC35599
Remote Similarity	0.6538	NPC302129
Remote Similarity	0.6466	NPC471319
Remote Similarity	0.6466	NPC471320
Remote Similarity	0.6379	NPC108339
Remote Similarity	0.6299	NPC476048
Remote Similarity	0.627	NPC181390
Remote Similarity	0.6239	NPC231986
Remote Similarity	0.6179	NPC143516
Remote Similarity	0.6142	NPC475013
Remote Similarity	0.6129	NPC474973
Remote Similarity	0.6129	NPC130898
Remote Similarity	0.6129	NPC474804
Remote Similarity	0.6107	NPC476440
Remote Similarity	0.6075	NPC139658
Remote Similarity	0.5982	NPC474088
Remote Similarity	0.5968	NPC469974
Remote Similarity	0.5963	NPC12857
Remote Similarity	0.5943	NPC244738
Remote Similarity	0.5932	NPC473661
Remote Similarity	0.5926	NPC271642
Remote Similarity	0.5913	NPC471638
Remote Similarity	0.5906	NPC473676
Remote Similarity	0.5893	NPC14326
Remote Similarity	0.5882	NPC474974
Remote Similarity	0.5882	NPC469330
Remote Similarity	0.5882	NPC7067
Remote Similarity	0.5882	NPC322040
Remote Similarity	0.5868	NPC472258
Remote Similarity	0.5854	NPC328793
Remote Similarity	0.5854	NPC469457
Remote Similarity	0.5847	NPC245259
Remote Similarity	0.5833	NPC98976
Remote Similarity	0.5833	NPC161972
Remote Similarity	0.5833	NPC303045
Remote Similarity	0.5806	NPC329375
Remote Similarity	0.5794	NPC212463
Remote Similarity	0.5789	NPC169016
Remote Similarity	0.5785	NPC25565
Remote Similarity	0.5776	NPC473031
Remote Similarity	0.5755	NPC229235
Remote Similarity	0.5746	NPC254088
Remote Similarity	0.5741	NPC122327
Remote Similarity	0.5741	NPC299134
Remote Similarity	0.5741	NPC112609
Remote Similarity	0.5741	NPC113000
Remote Similarity	0.5739	NPC3210
Remote Similarity	0.5738	NPC475439
Remote Similarity	0.5738	NPC473501
Remote Similarity	0.5726	NPC474582
Remote Similarity	0.5726	NPC12429
Remote Similarity	0.5714	NPC475289
Remote Similarity	0.5714	NPC475573
Remote Similarity	0.5702	NPC104070
Remote Similarity	0.569	NPC258046
Remote Similarity	0.569	NPC203076
Remote Similarity	0.5688	NPC276699
Remote Similarity	0.5678	NPC470877
Remote Similarity	0.5652	NPC133162
Remote Similarity	0.5641	NPC305602
Remote Similarity	0.5641	NPC17497
Remote Similarity	0.563	NPC74936
Remote Similarity	0.563	NPC159178
Remote Similarity	0.563	NPC121872
Remote Similarity	0.563	NPC172128
Remote Similarity	0.563	NPC78041
Remote Similarity	0.563	NPC209764
Remote Similarity	0.563	NPC141139
Remote Similarity	0.563	NPC471307
Remote Similarity	0.5625	NPC45033
Remote Similarity	0.5625	NPC274089
Remote Similarity	0.5625	NPC191215
Remote Similarity	0.5625	NPC471447
Remote Similarity	0.5625	NPC327481
Remote Similarity	0.5607	NPC219246

Drug Structure

NPD1747 OpenBabel08211701082D 24 26 0 0 1 0 0 0 0 0999 V2000 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 2.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 1.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 1.5501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0651 0.6841 0.0000 C 0 0 2 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -0.4824 0.3477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 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 14 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 12 3 1 1 0 0 0 12 13 1 0 0 0 0 13 4 1 1 0 0 0 14 22 1 0 0 0 0 15 16 2 3 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000522
DrugBank	DB01120
ChEMBL	CHEMBL427216
IUPHAR/BPS
PharmaGKB	PA10892
KEGG Drug	D01599
PubChem CID
ChEBI	31654
CAS Number	21187-98-4

Drug Properties

Molecular Weight	323.13
ALogP	-0.2103
MLogP	2.34
XLogP	3.822
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	90.38
RO5 Violation	0