(E)-N-(Coumaran-5-methyl)-N-methyl-3-(4-biphenyl)prop-2-en-1-amine Hydrochloride

ID: ALA4075121

Chembl Id: CHEMBL4075121

PubChem CID: 137649457

Max Phase: Preclinical

Molecular Formula: C25H26ClNO

Molecular Weight: 355.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl

Standard InChI:  InChI=1S/C25H25NO.ClH/c1-26(19-21-11-14-25-24(18-21)15-17-27-25)16-5-6-20-9-12-23(13-10-20)22-7-3-2-4-8-22;/h2-14,18H,15-17,19H2,1H3;1H/b6-5+;

Standard InChI Key:  HYRAAEJASGQYNP-IPZCTEOASA-N

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Blood (2950 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

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
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton rubrum (3646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nannizzia gypsea (2039 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton verrucosum (23 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton mentagrophytes (4846 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: 355.48Molecular Weight (Monoisotopic): 355.1936AlogP: 5.43#Rotatable Bonds: 6
Polar Surface Area: 12.47Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.43CX LogP: 5.78CX LogD: 4.71
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.58Np Likeness Score: -0.56

References

1. Ni S, Wei H, Li B, Chen F, Liu Y, Chen W, Xu Y, Qiu X, Li X, Lu Y, Liu W, Hu L, Lin D, Wang M, Zheng X, Mao F, Zhu J, Lan L, Li J..  (2017)  Novel Inhibitors of Staphyloxanthin Virulence Factor in Comparison with Linezolid and Vancomycin versus Methicillin-Resistant, Linezolid-Resistant, and Vancomycin-Intermediate Staphylococcus aureus Infections in Vivo.,  60  (19): [PMID:28880552] [10.1021/acs.jmedchem.7b00949]

Source