NPASS drugs

Drug Information

Drug ID:	NPD526
Drug Name:	Cycloguanil
Molecular Formula:	C11H14ClN5
Canonical SMILES:	N=C1NC(=N)N(C(N1)(C)C)c1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
Standard InCHIKey:	QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD526

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	1765
0.1-0.2	10671
0.2-0.3	12758
0.3-0.4	4009
0.4-0.5	1429
0.5-0.6	233
0.6-0.7	20
0.7-0.8	4
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8673	NPC125416
Intermediate Similarity	0.7477	NPC317642
Intermediate Similarity	0.717	NPC229477
Intermediate Similarity	0.7077	NPC469949
Intermediate Similarity	0.7049	NPC314141
Remote Similarity	0.6981	NPC134825
Remote Similarity	0.6923	NPC474430
Remote Similarity	0.6607	NPC240134
Remote Similarity	0.6519	NPC321053
Remote Similarity	0.6504	NPC302790
Remote Similarity	0.6493	NPC252794
Remote Similarity	0.6446	NPC328877
Remote Similarity	0.6417	NPC291610
Remote Similarity	0.6381	NPC301874
Remote Similarity	0.6311	NPC271732
Remote Similarity	0.6239	NPC322040
Remote Similarity	0.6204	NPC145754
Remote Similarity	0.6154	NPC288232
Remote Similarity	0.6129	NPC313362
Remote Similarity	0.6129	NPC313810
Remote Similarity	0.6084	NPC325599
Remote Similarity	0.6042	NPC216159
Remote Similarity	0.6036	NPC307456
Remote Similarity	0.6032	NPC434
Remote Similarity	0.6032	NPC79618
Remote Similarity	0.5984	NPC75496
Remote Similarity	0.5984	NPC77294
Remote Similarity	0.5984	NPC316435
Remote Similarity	0.5984	NPC164802
Remote Similarity	0.5983	NPC92689
Remote Similarity	0.5981	NPC66775
Remote Similarity	0.5948	NPC297532
Remote Similarity	0.594	NPC313449
Remote Similarity	0.5935	NPC326792
Remote Similarity	0.5929	NPC15839
Remote Similarity	0.5882	NPC475915
Remote Similarity	0.5871	NPC120070
Remote Similarity	0.5862	NPC262295
Remote Similarity	0.5854	NPC213774
Remote Similarity	0.5847	NPC191444
Remote Similarity	0.5833	NPC469330
Remote Similarity	0.5833	NPC476464
Remote Similarity	0.5833	NPC313352
Remote Similarity	0.5828	NPC204141
Remote Similarity	0.5812	NPC111233
Remote Similarity	0.5812	NPC30445
Remote Similarity	0.5811	NPC315348
Remote Similarity	0.5811	NPC32002
Remote Similarity	0.5809	NPC317564
Remote Similarity	0.5804	NPC476689
Remote Similarity	0.5804	NPC476685
Remote Similarity	0.5804	NPC476687
Remote Similarity	0.5781	NPC20322
Remote Similarity	0.5763	NPC173991
Remote Similarity	0.5763	NPC176858
Remote Similarity	0.5758	NPC296163
Remote Similarity	0.5695	NPC42483
Remote Similarity	0.5676	NPC125746
Remote Similarity	0.5672	NPC143156
Remote Similarity	0.5649	NPC114209
Remote Similarity	0.5649	NPC109787
Remote Similarity	0.5639	NPC187036
Remote Similarity	0.563	NPC84268
Remote Similarity	0.563	NPC315403
Remote Similarity	0.5629	NPC476454
Remote Similarity	0.562	NPC108800
Remote Similarity	0.5612	NPC268534

Drug Structure

NPD526 OpenBabel08201723202D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.1589 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -0.8827 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 2.5981 -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 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 0.8660 -0.5000 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 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 3.4641 -2.0000 0.0000 Cl 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 1.5000 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 -1.7321 -0.0000 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 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 11 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 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 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	251.09
ALogP	0.4392
MLogP	2.01
XLogP	4.752
HDA	5
HBD	4
Rotatable Bonds	4
TPSA	75
RO5 Violation	0