ID: ALA4535889

Max Phase: Preclinical

Molecular Formula: C31H31N9O

Molecular Weight: 545.65

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1-c1cnc(NC2CC2)c2nccn12

Standard InChI:  InChI=1S/C31H31N9O/c1-19-14-22(10-11-24(19)25-18-34-28(35-21-8-9-21)29-33-12-13-39(25)29)36-30(41)37-27-16-26(31(2,3)4)38-40(27)23-7-5-6-20(15-23)17-32/h5-7,10-16,18,21H,8-9H2,1-4H3,(H,34,35)(H2,36,37,41)

Standard InChI Key:  HUFPFCSZVXOFRZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 545.65

Molecular Weight (Monoisotopic): 545.2652

AlogP: 6.28

#Rotatable Bonds: 6

Polar Surface Area: 124.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.32

CX Basic pKa: 3.60

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -2.00

References

1. Kang SJ, Lee JW, Chung SH, Jang SY, Choi J, Suh KH, Kim YH, Ham YJ, Min KH..  (2019)  Synthesis and anti-tumor activity of imidazopyrazines as TAK1 inhibitors.,  163  [PMID:30576901] [10.1016/j.ejmech.2018.12.025]

Source

Source(1):

• Scientific Literature