ID: ALA2398657

Max Phase: Preclinical

Molecular Formula: C31H32N6O3

Molecular Weight: 536.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1

Standard InChI:  InChI=1S/C31H32N6O3/c1-37(2)18-19-39-26-14-10-23(11-15-26)28-20-27-29(33-21-34-30(27)40-28)32-17-16-22-8-12-25(13-9-22)36-31(38)35-24-6-4-3-5-7-24/h3-15,20-21H,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,38)

Standard InChI Key:  GJFJLQXYFZSVOD-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: 536.64

Molecular Weight (Monoisotopic): 536.2536

AlogP: 6.13

#Rotatable Bonds: 11

Polar Surface Area: 104.55

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 8.74

CX LogP: 5.23

CX LogD: 3.87

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -0.97

References

1. Shiao HY, Coumar MS, Chang CW, Ke YY, Chi YH, Chu CY, Sun HY, Chen CH, Lin WH, Fung KS, Kuo PC, Huang CT, Chang KY, Lu CT, Hsu JT, Chen CT, Jiaang WT, Chao YS, Hsieh HP..  (2013)  Optimization of ligand and lipophilic efficiency to identify an in vivo active furano-pyrimidine Aurora kinase inhibitor.,  56  (13): [PMID:23808327] [10.1021/jm4006059]

Source

Source(1):

• Scientific Literature