ID: ALA4171920

Max Phase: Preclinical

Molecular Formula: C27H22ClN5O2

Molecular Weight: 483.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1

Standard InChI:  InChI=1S/C27H22ClN5O2/c28-23-22-25(30-17-31-26(22)35-24(23)19-7-3-1-4-8-19)29-16-15-18-11-13-21(14-12-18)33-27(34)32-20-9-5-2-6-10-20/h1-14,17H,15-16H2,(H,29,30,31)(H2,32,33,34)

Standard InChI Key:  HLESTJFKZRMHRR-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: 483.96

Molecular Weight (Monoisotopic): 483.1462

AlogP: 6.84

#Rotatable Bonds: 7

Polar Surface Area: 92.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.61

CX Basic pKa: 2.43

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -0.93

References

1. Ke YY, Chang CP, Lin WH, Tsai CH, Chiu IC, Wang WP, Wang PC, Chen PY, Lin WH, Chang CF, Kuo PC, Song JS, Shih C, Hsieh HP, Chi YH..  (2018)  Design and synthesis of BPR1K653 derivatives targeting the back pocket of Aurora kinases for selective isoform inhibition.,  151  [PMID:29656197] [10.1016/j.ejmech.2018.03.064]

Source

Source(1):

• Scientific Literature