(S)-1-(2,2-difluoroethyl)-3-(4-(6-(5-fluoro-2-(methylsulfonyl)phenyl)-2-(3-methylmorpholino)pyrimidin-4-yl)phenyl)urea

ID: ALA5276168

Chembl Id: CHEMBL5276168

Max Phase: Preclinical

Molecular Formula: C25H26F3N5O4S

Molecular Weight: 549.58

Names and Identifiers

Canonical SMILES:  C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)F)cc2)cc(-c2cc(F)ccc2S(C)(=O)=O)n1

Standard InChI:  InChI=1S/C25H26F3N5O4S/c1-15-14-37-10-9-33(15)24-31-20(16-3-6-18(7-4-16)30-25(34)29-13-23(27)28)12-21(32-24)19-11-17(26)5-8-22(19)38(2,35)36/h3-8,11-12,15,23H,9-10,13-14H2,1-2H3,(H2,29,30,34)/t15-/m0/s1

Standard InChI Key:  SKXDOVJWDKHFEB-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5276168

   ---

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: 549.58

Molecular Weight (Monoisotopic): 549.1658

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 113.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.21

CX Basic pKa: 2.41

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.72

References

1. Xu T, Sun D, Chen Y, Chen Y, Ouyang L..  (2020)  Targeting mTOR for fighting diseases: A revisited review of mTOR inhibitors.,  199  [PMID:32416459] [10.1016/j.ejmech.2020.112391]

Source

Source(1):

• Scientific Literature