ID: ALA4868007

Max Phase: Preclinical

Molecular Formula: C30H31N5O2

Molecular Weight: 493.61

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(CCCO)CC5)ccc4c3)c2c1

Standard InChI:  InChI=1S/C30H31N5O2/c31-21-23-3-7-28-27(19-23)29(9-11-33-28)32-10-8-22-2-4-25-20-26(6-5-24(25)18-22)30(37)35-15-13-34(14-16-35)12-1-17-36/h2-7,9,11,18-20,36H,1,8,10,12-17H2,(H,32,33)

Standard InChI Key:  VJYNYQLZSFUBEU-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: 493.61

Molecular Weight (Monoisotopic): 493.2478

AlogP: 4.05

#Rotatable Bonds: 8

Polar Surface Area: 92.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.96

CX LogP: 2.98

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.31

References

1.  (2020)  Quinoline-based compounds and methods of inhibiting cdk8/19, 

2. Zhang L, Cheng C, Li J, Wang L, Chumanevich AA, Porter DC, Mindich A, Gorbunova S, Roninson IB, Chen M, McInnes C..  (2022)  A Selective and Orally Bioavailable Quinoline-6-Carbonitrile-Based Inhibitor of CDK8/19 Mediator Kinase with Tumor-Enriched Pharmacokinetics.,  65  (4.0): [PMID:35114084] [10.1021/acs.jmedchem.1c01951]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data