(E)-3-([1,1'-Biphenyl]-4-yl)-N-(benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine Hydrochloride

ID: ALA4086008

Chembl Id: CHEMBL4086008

PubChem CID: 137643139

Max Phase: Preclinical

Molecular Formula: C25H24ClNO

Molecular Weight: 353.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl

Standard InChI:  InChI=1S/C25H23NO.ClH/c1-26(18-23-19-27-25-12-6-5-11-24(23)25)17-7-8-20-13-15-22(16-14-20)21-9-3-2-4-10-21;/h2-16,19H,17-18H2,1H3;1H/b8-7+;

Standard InChI Key:  QDPAOFJRNBDFSD-USRGLUTNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 353.47

Molecular Weight (Monoisotopic): 353.1780

AlogP: 6.25

#Rotatable Bonds: 6

Polar Surface Area: 16.38

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.33

CX LogP: 6.06

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -0.33

References

1. Li B, Ni S, Mao F, Chen F, Liu Y, Wei H, Chen W, Zhu J, Lan L, Li J..  (2018)  Novel Terminal Bipheny-Based Diapophytoene Desaturases (CrtN) Inhibitors as Anti-MRSA/VISR/LRSA Agents with Reduced hERG Activity.,  61  (1): [PMID:29243920] [10.1021/acs.jmedchem.7b01300]

Source

Source(1):

• Scientific Literature