4-amino-6-(2'-fluorobiphenyl-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5(6H)-one

ID: ALA3222262

Chembl Id: CHEMBL3222262

PubChem CID: 58464413

Max Phase: Preclinical

Molecular Formula: C19H15FN4O2

Molecular Weight: 350.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3F)cc1)CCO2

Standard InChI:  InChI=1S/C19H15FN4O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)24-9-10-26-18-16(19(24)25)17(21)22-11-23-18/h1-8,11H,9-10H2,(H2,21,22,23)

Standard InChI Key:  ZWIZMLXNSSZFNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3222262

   4-Amino-6-[4-(2-fluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

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: 350.35

Molecular Weight (Monoisotopic): 350.1179

AlogP: 2.90

#Rotatable Bonds: 2

Polar Surface Area: 81.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.81

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.00

References

1. Goldberg FW, Birch AM, Leach AG, Groombridge SD, Snelson WL, Gutierrez PM, Hammond CD, Birtles S, Buckett LK.  (2013)  Discovery and optimization of efficacious neutral 4-amino-6-biphenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one diacylglycerol acyl transferase-1 (DGAT1) inhibitors,  4  (1): [10.1039/C2MD20231J]

Source

Source(1):

• Scientific Literature