1,1,1-trifluoro-4-((R)-1-(4-fluoro-3-isopropoxyphenyl)-1-(3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl)-2-phenylethylamino)-2-(trifluoromethyl)butane-2,3-diol

ID: ALA4552555

PubChem CID: 59541239

Max Phase: Preclinical

Molecular Formula: C30H27F12NO4

Molecular Weight: 693.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc([C@@](Cc2ccccc2)(NCC(O)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F

Standard InChI:  InChI=1S/C30H27F12NO4/c1-16(2)46-23-12-18(8-9-22(23)32)26(14-17-6-4-3-5-7-17,43-15-24(44)27(45,29(37,38)39)30(40,41)42)19-10-20(31)13-21(11-19)47-28(35,36)25(33)34/h3-13,16,24-25,43-45H,14-15H2,1-2H3/t24?,26-/m1/s1

Standard InChI Key:  PEZNRHPWKBCSLM-JUERFOTFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4552555

   CID 59541239

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: 693.53

Molecular Weight (Monoisotopic): 693.1748

AlogP: 7.28

#Rotatable Bonds: 13

Polar Surface Area: 70.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.85

CX Basic pKa: 7.98

CX LogP: 6.73

CX LogD: 6.80

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: -0.61

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