5-({2-fluoro-4-[(methylsulfonyl)methyl]benzyl}oxy)-2-{(2R)-2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl}pyrimidine

ID: ALA3358001

Chembl Id: CHEMBL3358001

PubChem CID: 118722577

Max Phase: Preclinical

Molecular Formula: C21H22F4N6O4S

Molecular Weight: 530.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1

Standard InChI:  InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-29-28-18(35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1

Standard InChI Key:  IXIWGIOCETWRTM-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA3358001

   ---

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: 530.50

Molecular Weight (Monoisotopic): 530.1359

AlogP: 2.86

#Rotatable Bonds: 7

Polar Surface Area: 114.55

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.44

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.61

References

1. Scott JS, Bowker SS, Brocklehurst KJ, Brown HS, Clarke DS, Easter A, Ertan A, Goldberg K, Hudson JA, Kavanagh S, Laber D, Leach AG, MacFaul PA, Martin EA, McKerrecher D, Schofield P, Svensson PH, Teague J..  (2014)  Circumventing seizure activity in a series of G protein coupled receptor 119 (GPR119) agonists.,  57  (21): [PMID:25286150] [10.1021/jm5011012]

Source

Source(1):

• Scientific Literature