ID: ALA3913485

Max Phase: Preclinical

Molecular Formula: C36H39F6N5O

Molecular Weight: 671.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(C)(C)CC1

Standard InChI:  InChI=1S/C36H39F6N5O/c1-22(2)24-7-8-32(48-6)31(13-24)30-9-10-34(3,4)15-25(30)21-47(33-43-16-26(17-44-33)27-18-45-46(5)20-27)19-23-11-28(35(37,38)39)14-29(12-23)36(40,41)42/h7-8,11-14,16-18,20,22H,9-10,15,19,21H2,1-6H3

Standard InChI Key:  UJEIOIFAOYONCD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 671.73

Molecular Weight (Monoisotopic): 671.3059

AlogP: 9.72

#Rotatable Bonds: 9

Polar Surface Area: 56.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.57

CX LogP: 9.37

CX LogD: 9.37

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: -0.61

References

1. Liu C, Luo C, Hao L, Wu Q, Xie H, Zhao S, Hao C, Zhao D, Cheng M..  (2016)  Design, synthesis and biological evaluation of novel cholesteryl ester transfer protein inhibitors bearing a cycloalkene scaffold.,  123  [PMID:27490022] [10.1016/j.ejmech.2016.07.065]

Source

Source(1):

• Scientific Literature