ID: ALA2380834

Max Phase: Preclinical

Molecular Formula: C26H16F4N4O2

Molecular Weight: 492.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1C(F)(F)F

Standard InChI:  InChI=1S/C26H16F4N4O2/c27-14-5-10-19(20(13-14)26(28,29)30)25(36)33-16-8-6-15(7-9-16)32-21-11-12-31-23-22(21)17-3-1-2-4-18(17)24(35)34-23/h1-13H,(H,33,36)(H2,31,32,34,35)

Standard InChI Key:  XISIJMIPHPQCQQ-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: 492.43

Molecular Weight (Monoisotopic): 492.1209

AlogP: 6.23

#Rotatable Bonds: 4

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.31

CX LogP: 5.67

CX LogD: 5.66

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.22

References

1. Karra S, Xiao Y, Chen X, Liu-Bujalski L, Huck B, Sutton A, Goutopoulos A, Askew B, Josephson K, Jiang X, Shutes A, Shankar V, Noonan T, Garcia-Berrios G, Dong R, Dhanabal M, Tian H, Wang Z, Clark A, Goodstal S..  (2013)  SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors.,  23  (10): [PMID:23570792] [10.1016/j.bmcl.2013.03.008]

Source

Source(1):

• Scientific Literature