ID: ALA209055

Max Phase: Preclinical

Molecular Formula: C24H26FN7O4

Molecular Weight: 495.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O

Standard InChI:  InChI=1S/C24H26FN7O4/c1-35-20-13-16(5-10-19(20)36-15-21(33)34)14-26-31-23-28-22(27-18-8-6-17(25)7-9-18)29-24(30-23)32-11-3-2-4-12-32/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,33,34)(H2,27,28,29,30,31)/b26-14+

Standard InChI Key:  SFLXZAPPMTUXAE-VULFUBBASA-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: 495.52

Molecular Weight (Monoisotopic): 495.2030

AlogP: 3.66

#Rotatable Bonds: 10

Polar Surface Area: 134.09

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.18

CX Basic pKa: 5.07

CX LogP: 3.60

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.58

References

1. Dayam R, Aiello F, Deng J, Wu Y, Garofalo A, Chen X, Neamati N..  (2006)  Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents.,  49  (15): [PMID:16854058] [10.1021/jm051296s]

2. Al-Nadaf A, Abu Sheikha G, Taha MO..  (2010)  Elaborate ligand-based pharmacophore exploration and QSAR analysis guide the synthesis of novel pyridinium-based potent beta-secretase inhibitory leads.,  18  (9): [PMID:20378363] [10.1016/j.bmc.2010.03.043]

Source

Source(1):

• Scientific Literature