CYCLOGUANIL PAMOATE


Synonyms	CI-501 CN-14,329-23A CN-14329-23A Chloroguanide triazine pamoate Cycloguanil embonate Cycloguanil pamoate NSC-77830 PAM-MR-807-23A
Status
Molecule Category	Salt-form
UNII	TCO0SY4N3D


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	LUNRMKZYOGNOTR-UHFFFAOYSA-N
Smiles	CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChI	InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;21-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);23-6H,1-2H3,(H4,13,14,15,16)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C45H44Cl2N10O6
Molecular Weight	891.82
AlogP	1.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	80.0
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	17.0

Bioactivity

Mechanism of Action	Action	Reference
Dihydrofolate reductase inhibitor	INHIBITOR	PubMed Wikipedia

Cross References

Resources	Reference
ChEBI	4003
ChEMBL	CHEMBL3989825
FDA SRS	TCO0SY4N3D
KEGG	C11724
PubChem	443381

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).