(2E,4E,6E)-N-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)-N-methyl-7-(4-(trifluoromethyl)phenyl)hepta-2,4,6-trien-1-amine Hydrochloride

ID: ALA4284707

Chembl Id: CHEMBL4284707

PubChem CID: 145991707

Max Phase: Preclinical

Molecular Formula: C24H25ClF3NO2

Molecular Weight: 415.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C/C=C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl

Standard InChI:  InChI=1S/C24H24F3NO2.ClH/c1-28(18-20-10-13-22-23(17-20)30-16-15-29-22)14-6-4-2-3-5-7-19-8-11-21(12-9-19)24(25,26)27;/h2-13,17H,14-16,18H2,1H3;1H/b3-2+,6-4+,7-5+;

Standard InChI Key:  OBAUQDBJBFPVHQ-FPBMJQGFSA-N

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

crtN Dehydrosqualene desaturase (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
crtN Dehydrosqualene desaturase (320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
crtN 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (25 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: 415.45Molecular Weight (Monoisotopic): 415.1759AlogP: 5.73#Rotatable Bonds: 7
Polar Surface Area: 21.70Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.22CX LogP: 5.69CX LogD: 4.82
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.54Np Likeness Score: -0.52

References

1. Ni S, Li B, Chen F, Wei H, Mao F, Liu Y, Xu Y, Qiu X, Li X, Liu W, Hu L, Ling D, Wang M, Zheng X, Zhu J, Lan L, Li J..  (2018)  Novel Staphyloxanthin Inhibitors with Improved Potency against Multidrug Resistant Staphylococcus aureus.,  (3): [PMID:29541366] [10.1021/acsmedchemlett.7b00501]

Source