(2E,4E)-N-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)-N-methyl-5-(4-(trifluoromethyl)phenyl)penta-2,4-dien-1-amine Hydrochloride

ID: ALA4288408

Chembl Id: CHEMBL4288408

PubChem CID: 145993184

Max Phase: Preclinical

Molecular Formula: C22H23ClF3NO2

Molecular Weight: 389.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H22F3NO2.ClH/c1-26(16-18-8-11-20-21(15-18)28-14-13-27-20)12-4-2-3-5-17-6-9-19(10-7-17)22(23,24)25;/h2-11,15H,12-14,16H2,1H3;1H/b4-2+,5-3+;

Standard InChI Key:  LPROHUCXSLIBNO-BJMABRHOSA-N

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 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 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (25 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
crtN Dehydrosqualene desaturase (320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton mentagrophytes (4846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton verrucosum (23 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nannizzia gypsea (2039 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton rubrum (3646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 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: 389.42Molecular Weight (Monoisotopic): 389.1603AlogP: 5.18#Rotatable Bonds: 6
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: 5.17CX LogD: 4.29
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.64Np Likeness Score: -0.63

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