2-(4-bromophenyl)-N-((2-(thiophen-3-yl)-1,7-naphthyridin-3-yl)methyl)ethan-1-amine

ID: ALA5282482

Chembl Id: CHEMBL5282482

Max Phase: Preclinical

Molecular Formula: C21H18BrN3S

Molecular Weight: 424.37

Names and Identifiers

Canonical SMILES:  Brc1ccc(CCNCc2cc3ccncc3nc2-c2ccsc2)cc1

Standard InChI:  InChI=1S/C21H18BrN3S/c22-19-3-1-15(2-4-19)5-8-23-12-18-11-16-6-9-24-13-20(16)25-21(18)17-7-10-26-14-17/h1-4,6-7,9-11,13-14,23H,5,8,12H2

Standard InChI Key:  BRUWWSYKIIGDIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282482

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 424.37

Molecular Weight (Monoisotopic): 423.0405

AlogP: 5.45

#Rotatable Bonds: 6

Polar Surface Area: 37.81

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 5.07

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -1.42

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature