(2-(2,5-dichlorophenoxy)pyridin-3-yl)(4-(oxetan-3-yl)-3,4-dihydroquinoxalin-1(2H)-yl)methanone

ID: ALA5286949

Chembl Id: CHEMBL5286949

Max Phase: Preclinical

Molecular Formula: C23H19Cl2N3O3

Molecular Weight: 456.33

Names and Identifiers

Canonical SMILES:  O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2COC2)c2ccccc21

Standard InChI:  InChI=1S/C23H19Cl2N3O3/c24-15-7-8-18(25)21(12-15)31-22-17(4-3-9-26-22)23(29)28-11-10-27(16-13-30-14-16)19-5-1-2-6-20(19)28/h1-9,12,16H,10-11,13-14H2

Standard InChI Key:  KPXRVFTXTHPVCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286949

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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: 456.33

Molecular Weight (Monoisotopic): 455.0803

AlogP: 5.05

#Rotatable Bonds: 4

Polar Surface Area: 54.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.55

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.41

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