3-fluoro-4-(5-fluoro-6-(4-(3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)pyrimidin-4-ylamino)-N,N-dimethylbenzamide

ID: ALA2204980

PubChem CID: 56943106

Max Phase: Preclinical

Molecular Formula: C23H26F3N7O2

Molecular Weight: 489.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1

Standard InChI:  InChI=1S/C23H26F3N7O2/c1-23(2,26)22-30-20(35-31-22)13-7-9-33(10-8-13)19-17(25)18(27-12-28-19)29-16-6-5-14(11-15(16)24)21(34)32(3)4/h5-6,11-13H,7-10H2,1-4H3,(H,27,28,29)

Standard InChI Key:  XGJZRVVCWLCQCJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2204980

   3-fluoro-4-(5-fluoro-6-(4-(3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)pyrimidin-4-ylamino)-N,N-dimethylbenzamide

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: 489.50

Molecular Weight (Monoisotopic): 489.2100

AlogP: 4.17

#Rotatable Bonds: 6

Polar Surface Area: 100.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.73

CX Basic pKa: 3.59

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -2.02

References

1. Abdel-Magid AF..  (2012)  GPR119 Modulators for the Treatment of Diabetes, Obesity, and Related Diseases: Patent Highlight.,  3  (12): [PMID:24900416] [10.1021/ml300296q]

Source

Source(1):

• Scientific Literature