ID: ALA2441083

Max Phase: Preclinical

Molecular Formula: C21H17ClF3N3O4

Molecular Weight: 467.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C

Standard InChI:  InChI=1S/C21H17ClF3N3O4/c1-10-12(4-3-5-15(10)31-2)18-13-8-11(22)6-7-14(13)28-19(16(32-18)9-17(29)30)26-27-20(28)21(23,24)25/h3-8,16,18H,9H2,1-2H3,(H,29,30)/t16-,18-/m1/s1

Standard InChI Key:  YNTNSYLRVPNSGY-SJLPKXTDSA-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: 467.83

Molecular Weight (Monoisotopic): 467.0860

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 86.47

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: 4.40

CX LogD: 1.21

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -0.60

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