5-((R)-2'-((1R,5S,7aS)-1-(3,5-bis(trifluoromethyl)phenyl)-3-oxohexahydro-1H-pyrrolo[1,2-c]imidazol-5-yl)-6-methoxy-4'-(trifluoromethyl)biphenyl-3-yl)-6-methylpicolinic acid

ID: ALA4752734

PubChem CID: 117850275

Max Phase: Preclinical

Molecular Formula: C35H26F9N3O4

Molecular Weight: 723.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(C(=O)O)nc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12

Standard InChI:  InChI=1S/C35H26F9N3O4/c1-16-22(6-7-26(45-16)31(48)49)17-3-10-29(51-2)25(13-17)23-5-4-19(33(36,37)38)15-24(23)27-8-9-28-30(46-32(50)47(27)28)18-11-20(34(39,40)41)14-21(12-18)35(42,43)44/h3-7,10-15,27-28,30H,8-9H2,1-2H3,(H,46,50)(H,48,49)/t27-,28-,30+/m0/s1

Standard InChI Key:  JKVOSMYSRMHLAB-TWLDFKIOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4752734

   CID 117850275

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: 723.59

Molecular Weight (Monoisotopic): 723.1780

AlogP: 9.46

#Rotatable Bonds: 6

Polar Surface Area: 91.76

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.08

CX Basic pKa: 5.45

CX LogP: 6.31

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.19

Np Likeness Score: -0.24

References

1. Liu J,Shao PP,Guiadeen D,Krikorian A,Sun W,Deng Q,Cumiskey AM,Duffy RA,Murphy BA,Mitra K,Johns DG,Duffy JL,Vachal P.  (2021)  Cholesteryl ester transfer protein (CETP) inhibitors based on cyclic urea, bicyclic urea and bicyclic sulfamide cores.,  32  [PMID:33161125] [10.1016/j.bmcl.2020.127668]

Source

Source(1):

• Scientific Literature