ID: ALA2441090

Max Phase: Preclinical

Molecular Formula: C22H19ClF3N3O4

Molecular Weight: 481.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c(OC)cccc1[C@H]1O[C@H](CC(=O)O)c2nnc(C(F)(F)F)n2-c2ccc(Cl)cc21

Standard InChI:  InChI=1S/C22H19ClF3N3O4/c1-3-12-13(5-4-6-16(12)32-2)19-14-9-11(23)7-8-15(14)29-20(17(33-19)10-18(30)31)27-28-21(29)22(24,25)26/h4-9,17,19H,3,10H2,1-2H3,(H,30,31)/t17-,19-/m1/s1

Standard InChI Key:  GCDDSKFAZSXAAO-IEBWSBKVSA-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: 481.86

Molecular Weight (Monoisotopic): 481.1016

AlogP: 5.15

#Rotatable Bonds: 5

Polar Surface Area: 86.47

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 4.85

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.55

References

1. Ichikawa M, Ohtsuka M, Ohki H, Ota M, Haginoya N, Itoh M, Shibata Y, Ishigai Y, Terayama K, Kanda A, Sugita K..  (2013)  Discovery of DF-461, a Potent Squalene Synthase Inhibitor.,  4  (10): [PMID:24900587] [10.1021/ml400151c]

Source

Source(1):

• Scientific Literature