1-Methyl-1'-isopropyl-2,4'-cyanine trifluoroacetate

ID: ALA4128701

Chembl Id: CHEMBL4128701

PubChem CID: 145962417

Max Phase: Preclinical

Molecular Formula: C25H23F3N2O2

Molecular Weight: 327.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[n+]1ccc(/C=C2/C=Cc3ccccc3N2C)c2ccccc21.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C23H23N2.C2HF3O2/c1-17(2)25-15-14-19(21-9-5-7-11-23(21)25)16-20-13-12-18-8-4-6-10-22(18)24(20)3;3-2(4,5)1(6)7/h4-17H,1-3H3;(H,6,7)/q+1;/p-1

Standard InChI Key:  VNTZJUIGLFJDHD-UHFFFAOYSA-M

Associated Targets(non-human)

Adra1d Alpha-1 adrenergic receptor (91 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 327.45Molecular Weight (Monoisotopic): 327.1856AlogP: 5.21#Rotatable Bonds: 2
Polar Surface Area: 7.12Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 1.29CX LogP: 0.90CX LogD: 0.90
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.59Np Likeness Score: -0.13

References

1. Krause-Heuer AM, Fraser-Spears R, Dobrowolski JC, Ashford ME, Wyatt NA, Roberts MP, Gould GG, Cheah WC, Ng CKL, Bhadbhade M, Zhang B, Greguric I, Wheate NJ, Kumar N, Koek W, Callaghan PD, Daws LC, Fraser BH..  (2017)  Evaluation of the antidepressant therapeutic potential of isocyanine and pseudoisocyanine analogues of the organic cation decynium-22.,  137  [PMID:28624702] [10.1016/j.ejmech.2017.06.011]

Source