N-(1-(3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-4-yl)-6-((1-(methanesulfonyl)piperidin-4-yl)oxyl-N-(trifluoromethyl)pyrimidin-4-amine

ID: ALA4870635

PubChem CID: 164624288

Max Phase: Preclinical

Molecular Formula: C21H29F4N7O4S

Molecular Weight: 551.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(F)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1

Standard InChI:  InChI=1S/C21H29F4N7O4S/c1-20(2,22)18-28-19(36-29-18)30-8-4-14(5-9-30)32(21(23,24)25)16-12-17(27-13-26-16)35-15-6-10-31(11-7-15)37(3,33)34/h12-15H,4-11H2,1-3H3

Standard InChI Key:  NTGWXGVFVHJWLL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870635

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 551.57

Molecular Weight (Monoisotopic): 551.1938

AlogP: 2.86

#Rotatable Bonds: 7

Polar Surface Area: 117.79

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.40

References

1. Kubo O, Takami K, Kamaura M, Watanabe K, Miyashita H, Abe S, Matsuda K, Tsujihata Y, Odani T, Iwasaki S, Kitazaki T, Murata T, Sato K..  (2021)  Discovery of a novel series of GPR119 agonists: Design, synthesis, and biological evaluation of N-(Piperidin-4-yl)-N-(trifluoromethyl)pyrimidin-4-amine derivatives.,  41  [PMID:34010766] [10.1016/j.bmc.2021.116208]

Source

Source(1):

• Scientific Literature