ID: ALA3927217

Max Phase: Preclinical

Molecular Formula: C25H28N2O7

Molecular Weight: 468.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(OC)c(OC)cc3n(CCC)c2=O)cc1

Standard InChI:  InChI=1S/C25H28N2O7/c1-5-11-27-18-14-20(33-4)19(32-3)13-17(18)22(28)21(24(27)30)23(29)26-16-9-7-15(8-10-16)25(31)34-12-6-2/h7-10,13-14,28H,5-6,11-12H2,1-4H3,(H,26,29)

Standard InChI Key:  MPIXPRXCTZTZFV-UHFFFAOYSA-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: 468.51

Molecular Weight (Monoisotopic): 468.1897

AlogP: 3.95

#Rotatable Bonds: 9

Polar Surface Area: 116.09

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.66

CX Basic pKa:

CX LogP: 3.18

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.73

References

1. Manetti F, Petricci E, Gabrielli A, Mann A, Faure H, Gorojankina T, Brasseur L, Hoch L, Ruat M, Taddei M..  (2016)  Design, synthesis and biological characterization of a new class of osteogenic (1H)-quinolone derivatives.,  121  [PMID:27429255] [10.1016/j.ejmech.2016.05.062]

Source

Source(1):

• Scientific Literature