N-((S)-1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide

ID: ALA4475826

PubChem CID: 58920284

Max Phase: Preclinical

Molecular Formula: C25H17ClF10N2O3

Molecular Weight: 618.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(O)C(O)(C(F)(F)F)C(F)(F)F

Standard InChI:  InChI=1S/C25H17ClF10N2O3/c26-16-6-7-18(37-12-16)21(11-13-4-2-1-3-5-13,14-8-15(23(28,29)30)10-17(27)9-14)38-20(40)19(39)22(41,24(31,32)33)25(34,35)36/h1-10,12,19,39,41H,11H2,(H,38,40)/t19?,21-/m0/s1

Standard InChI Key:  GLMCCQBMCHEBOW-QWAKEFERSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475826

   N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide

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: 618.86

Molecular Weight (Monoisotopic): 618.0768

AlogP: 5.71

#Rotatable Bonds: 7

Polar Surface Area: 82.45

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.22

CX Basic pKa: 1.72

CX LogP: 5.89

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -0.73

References

1. Finlay HJ, Jiang J, Rampulla R, Salvati ME, Qiao JX, Wang TC, Lawrence RM, Harikrishnan LS, Kamau MG, Taylor DS, Chen AYA, Yin X, Huang CS, Chang M, Chen XQ, Sleph PG, Xu C, Li J, Levesque P, Adam LP, Wexler RR..  (2019)  Discovery of a Lead Triphenylethanamine Cholesterol Ester Transfer Protein (CETP) Inhibitor.,  10  (6): [PMID:31223447] [10.1021/acsmedchemlett.9b00086]

Source

Source(1):

• Scientific Literature