ID: ALA2441088

Max Phase: Preclinical

Molecular Formula: C25H21ClF3N5O5

Molecular Weight: 563.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc([C@H]2O[C@H](CCn3cc(C(=O)O)cn3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC

Standard InChI:  InChI=1S/C25H21ClF3N5O5/c1-37-18-5-3-4-15(21(18)38-2)20-16-10-14(26)6-7-17(16)34-22(31-32-24(34)25(27,28)29)19(39-20)8-9-33-12-13(11-30-33)23(35)36/h3-7,10-12,19-20H,8-9H2,1-2H3,(H,35,36)/t19-,20-/m1/s1

Standard InChI Key:  MHNXCSOGTDQEAW-WOJBJXKFSA-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: 563.92

Molecular Weight (Monoisotopic): 563.1183

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 113.52

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.43

CX Basic pKa: 0.96

CX LogP: 3.96

CX LogD: 0.57

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.98

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