ID: ALA4161600

Max Phase: Preclinical

Molecular Formula: C31H31ClN6O2

Molecular Weight: 555.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1

Standard InChI:  InChI=1S/C31H31ClN6O2/c1-3-38(2)19-22-8-7-11-25(18-22)37-31(39)36-24-14-12-21(13-15-24)16-17-33-29-26-27(32)28(23-9-5-4-6-10-23)40-30(26)35-20-34-29/h4-15,18,20H,3,16-17,19H2,1-2H3,(H,33,34,35)(H2,36,37,39)

Standard InChI Key:  ZJJLQRJTKOYJNO-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: 555.08

Molecular Weight (Monoisotopic): 554.2197

AlogP: 7.29

#Rotatable Bonds: 10

Polar Surface Area: 95.32

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 8.64

CX LogP: 6.27

CX LogD: 5.01

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.30

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