ID: ALA2441087

Max Phase: Preclinical

Molecular Formula: C25H23ClFN5O5

Molecular Weight: 527.94

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H23ClFN5O5/c1-35-19-5-3-4-16(23(19)36-2)22-17-10-15(26)6-7-18(17)32-21(11-27)29-30-24(32)20(37-22)8-9-31-13-14(12-28-31)25(33)34/h3-7,10,12-13,20,22H,8-9,11H2,1-2H3,(H,33,34)/t20-,22-/m1/s1

Standard InChI Key:  VYODEMHPMQHSGG-IFMALSPDSA-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: 527.94

Molecular Weight (Monoisotopic): 527.1372

AlogP: 4.55

#Rotatable Bonds: 8

Polar Surface Area: 113.52

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.43

CX Basic pKa: 1.03

CX LogP: 2.91

CX LogD: -0.49

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.96

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