ID: ALA2441085

Max Phase: Preclinical

Molecular Formula: C25H24ClN5O5

Molecular Weight: 509.95

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H24ClN5O5/c1-14-28-29-24-21(9-10-30-13-15(12-27-30)25(32)33)36-22(17-5-4-6-20(34-2)23(17)35-3)18-11-16(26)7-8-19(18)31(14)24/h4-8,11-13,21-22H,9-10H2,1-3H3,(H,32,33)/t21-,22-/m1/s1

Standard InChI Key:  PYSRBPQJQUYPEB-FGZHOGPDSA-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: 509.95

Molecular Weight (Monoisotopic): 509.1466

AlogP: 4.39

#Rotatable Bonds: 7

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: 3.44

CX Basic pKa: 1.85

CX LogP: 2.66

CX LogD: -0.57

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.93

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