NPASS drugs

Drug Information

Drug ID:	NPD561
Drug Name:	Chloroguanide
Molecular Formula:	C11H16ClN5
Canonical SMILES:	CC(NC(=N)NC(=N)Nc1ccc(cc1)Cl)C
Standard InCHI:	InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)
Standard InCHIKey:	SSOLNOMRVKKSON-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD561

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	1684
0.1-0.2	10530
0.2-0.3	12883
0.3-0.4	3952
0.4-0.5	1547
0.5-0.6	268
0.6-0.7	21
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9273	NPC125416
Intermediate Similarity	0.7411	NPC317642
Intermediate Similarity	0.7404	NPC134825
Intermediate Similarity	0.7304	NPC474430
Intermediate Similarity	0.7154	NPC469949
Remote Similarity	0.6855	NPC314141
Remote Similarity	0.6789	NPC229477
Remote Similarity	0.6549	NPC240134
Remote Similarity	0.6475	NPC313362
Remote Similarity	0.6471	NPC321053
Remote Similarity	0.6444	NPC252794
Remote Similarity	0.6397	NPC145754
Remote Similarity	0.6364	NPC291610
Remote Similarity	0.6321	NPC301874
Remote Similarity	0.632	NPC77294
Remote Similarity	0.625	NPC271732
Remote Similarity	0.6186	NPC469330
Remote Similarity	0.6174	NPC297532
Remote Similarity	0.6099	NPC476685
Remote Similarity	0.6099	NPC476687
Remote Similarity	0.6099	NPC476689
Remote Similarity	0.608	NPC313810
Remote Similarity	0.6042	NPC325599
Remote Similarity	0.6016	NPC326792
Remote Similarity	0.6015	NPC313449
Remote Similarity	0.6	NPC204141
Remote Similarity	0.5985	NPC288232
Remote Similarity	0.5982	NPC307456
Remote Similarity	0.5956	NPC475915
Remote Similarity	0.595	NPC471320
Remote Similarity	0.595	NPC471319
Remote Similarity	0.594	NPC313673
Remote Similarity	0.5938	NPC164802
Remote Similarity	0.5938	NPC302790
Remote Similarity	0.5935	NPC316435
Remote Similarity	0.5932	NPC92689
Remote Similarity	0.5926	NPC66775
Remote Similarity	0.5917	NPC322040
Remote Similarity	0.5897	NPC476464
Remote Similarity	0.589	NPC216159
Remote Similarity	0.5882	NPC317564
Remote Similarity	0.5877	NPC15839
Remote Similarity	0.5873	NPC328877
Remote Similarity	0.5868	NPC108339
Remote Similarity	0.5859	NPC20322
Remote Similarity	0.5856	NPC12857
Remote Similarity	0.585	NPC125746
Remote Similarity	0.5812	NPC262295
Remote Similarity	0.58	NPC476454
Remote Similarity	0.5763	NPC30445
Remote Similarity	0.5763	NPC111233
Remote Similarity	0.5736	NPC79618
Remote Similarity	0.5736	NPC434
Remote Similarity	0.5735	NPC320656
Remote Similarity	0.5714	NPC109787
Remote Similarity	0.5714	NPC187036
Remote Similarity	0.5714	NPC173991
Remote Similarity	0.569	NPC169016
Remote Similarity	0.5685	NPC313352
Remote Similarity	0.568	NPC75496
Remote Similarity	0.5667	NPC315348
Remote Similarity	0.5667	NPC191444
Remote Similarity	0.5667	NPC32002
Remote Similarity	0.5658	NPC42483
Remote Similarity	0.5647	NPC471609
Remote Similarity	0.5633	NPC120070
Remote Similarity	0.5625	NPC98269
Remote Similarity	0.5625	NPC325662

Drug Structure

NPD561 OpenBabel08201723202D 22 22 0 0 0 0 0 0 0 0999 V2000 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 1.7321 0.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 2.5981 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 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 -4.3301 1.5000 0.0000 H 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 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000634
DrugBank	DB01131
ChEMBL	CHEMBL1377
IUPHAR/BPS
PharmaGKB	PA451124
KEGG Drug
PubChem CID	6178111
ChEBI	8455
CAS Number	500-92-5

Drug Properties

Molecular Weight	253.11
ALogP	0.3688
MLogP	2.01
XLogP	3.769
HDA	5
HBD	5
Rotatable Bonds	9
TPSA	83.79
RO5 Violation	0