ID: ALA3360279

Max Phase: Preclinical

Molecular Formula: C27H32F3NO3

Molecular Weight: 475.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC(C)(C)C2

Standard InChI:  InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1

Standard InChI Key:  HKASDKLLEVWKJA-YADARESESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 475.55

Molecular Weight (Monoisotopic): 475.2334

AlogP: 6.35

#Rotatable Bonds: 2

Polar Surface Area: 51.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.05

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: 0.07

References

1. Trieselmann T, Wagner H, Fuchs K, Hamprecht D, Berta D, Cremonesi P, Streicher R, Luippold G, Volz A, Markert M, Nar H..  (2014)  Potent cholesteryl ester transfer protein inhibitors of reduced lipophilicity: 1,1'-spiro-substituted hexahydrofuroquinoline derivatives.,  57  (21): [PMID:25265559] [10.1021/jm500431d]

Source

Source(1):

• Scientific Literature