ID: ALA4851694

Max Phase: Preclinical

Molecular Formula: C27H25N5O

Molecular Weight: 435.53

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCNCC5)ccc4c3)c2c1

Standard InChI:  InChI=1S/C27H25N5O/c28-18-20-2-6-25-24(16-20)26(8-10-31-25)30-9-7-19-1-3-22-17-23(5-4-21(22)15-19)27(33)32-13-11-29-12-14-32/h1-6,8,10,15-17,29H,7,9,11-14H2,(H,30,31)

Standard InChI Key:  POAXQSRRJSJZQI-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: 435.53

Molecular Weight (Monoisotopic): 435.2059

AlogP: 3.96

#Rotatable Bonds: 5

Polar Surface Area: 81.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.17

CX LogP: 3.22

CX LogD: 2.09

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.29

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