(E)-N-((1H-Indol-7-yl)methyl)-3-([1,1'-biphenyl]-4-yl)-N-methylprop-2-en-1-amine Hydrochloride

ID: ALA4101749

Chembl Id: CHEMBL4101749

PubChem CID: 137660822

Max Phase: Preclinical

Molecular Formula: C25H25ClN2

Molecular Weight: 352.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl

Standard InChI:  InChI=1S/C25H24N2.ClH/c1-27(19-24-11-5-10-23-16-17-26-25(23)24)18-6-7-20-12-14-22(15-13-20)21-8-3-2-4-9-21;/h2-17,26H,18-19H2,1H3;1H/b7-6+;

Standard InChI Key:  FVGILVJTMOEWMR-UHDJGPCESA-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: 352.48

Molecular Weight (Monoisotopic): 352.1939

AlogP: 5.98

#Rotatable Bonds: 6

Polar Surface Area: 19.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.73

CX LogP: 6.00

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.45

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