ID: ALA2440128

Max Phase: Preclinical

Molecular Formula: C21H14ClF6N3O5

Molecular Weight: 537.80

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)c1OC(F)(F)F

Standard InChI:  InChI=1S/C21H14ClF6N3O5/c1-34-13-4-2-3-10(17(13)36-21(26,27)28)16-11-7-9(22)5-6-12(11)31-18(14(35-16)8-15(32)33)29-30-19(31)20(23,24)25/h2-7,14,16H,8H2,1H3,(H,32,33)/t14-,16-/m1/s1

Standard InChI Key:  ZUOLEQTWIZYWAH-GDBMZVCRSA-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: 537.80

Molecular Weight (Monoisotopic): 537.0526

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 95.70

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.15

CX Basic pKa:

CX LogP: 5.32

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.57

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