3-(4-chlorophenethyl)-2-(4-fluorophenyl)pteridin-4(3H)-one

ID: ALA5270998

Chembl Id: CHEMBL5270998

Max Phase: Preclinical

Molecular Formula: C20H14ClFN4O

Molecular Weight: 380.81

Names and Identifiers

Canonical SMILES:  O=c1c2nccnc2nc(-c2ccc(F)cc2)n1CCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H14ClFN4O/c21-15-5-1-13(2-6-15)9-12-26-19(14-3-7-16(22)8-4-14)25-18-17(20(26)27)23-10-11-24-18/h1-8,10-11H,9,12H2

Standard InChI Key:  UMGFAQOBZJPMIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270998

   ---

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: 380.81

Molecular Weight (Monoisotopic): 380.0840

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.44

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