ID: ALA2441089

Max Phase: Preclinical

Molecular Formula: C21H17ClF3N3O5

Molecular Weight: 483.83

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)c1OC

Standard InChI:  InChI=1S/C21H17ClF3N3O5/c1-31-14-5-3-4-11(18(14)32-2)17-12-8-10(22)6-7-13(12)28-19(15(33-17)9-16(29)30)26-27-20(28)21(23,24)25/h3-8,15,17H,9H2,1-2H3,(H,29,30)/t15-,17-/m1/s1

Standard InChI Key:  CLNBTMLPGBASRD-NVXWUHKLSA-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: 483.83

Molecular Weight (Monoisotopic): 483.0809

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 95.70

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.84

CX Basic pKa:

CX LogP: 3.73

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.52

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