(1R,4r)-4-((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)cyclohexanecarboxylic acid

ID: ALA4760994

PubChem CID: 117850122

Max Phase: Preclinical

Molecular Formula: C35H31F9N2O4

Molecular Weight: 714.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H]2CC[C@H](C(=O)O)CC2)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/C35H31F9N2O4/c1-50-29-11-6-19(17-2-4-18(5-3-17)31(47)48)14-26(29)24-8-7-21(33(36,37)38)16-25(24)27-9-10-28-30(45-32(49)46(27)28)20-12-22(34(39,40)41)15-23(13-20)35(42,43)44/h6-8,11-18,27-28,30H,2-5,9-10H2,1H3,(H,45,49)(H,47,48)/t17-,18-,27-,28-,30+/m0/s1

Standard InChI Key:  CHCPQXNUIIWEQN-CXMAZGKPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4760994

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

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: 714.62

Molecular Weight (Monoisotopic): 714.2140

AlogP: 9.75

#Rotatable Bonds: 6

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.35

CX Basic pKa: ┄

CX LogP: 8.63

CX LogD: 5.70

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.25

Np Likeness Score: -0.14

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