Compound Detail

CHEMBL3181957

ALMITRINE MESYLATE

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C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CS(=O)(=O)O.CS(=O)(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3181957
Name	ALMITRINE MESYLATE
Phase	Preclinical
Structure Type	MOL
InChI Key	MRDBGMJEPGXQHJ-UHFFFAOYSA-N
Therapeutic	✓ Yes
Parent Compound	CHEMBL1183717
Active Moiety	CHEMBL1183717

Known Names

Almitrine bismesilate Almitrine bismesylate Almitrine dimesilate Almitrine dimesylate Almitrine dimethanesulfonate Almitrine mesilate Almitrine mesylate S-2620 Vectarion

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

477.6

MW (Da)

4.26

ALogP

HBA

HBD

69.2

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Year

1984

Extended Properties

Molecular Formula	C28H37F2N7O6S2
MW	669.78
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.26

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SARS-CoV-2 CHEMBL4303835	IC50	5.85	5.85	1420.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SARS-CoV-2	IC50	=	1420.0	nM	5.85	Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.21203/rs.3.rs-23951/v1	Caco-2	1
-	10.21203/rs.3.rs-23951/v1	ADMET	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine