8-(3-(Benzo[b]thiophen-2-yl)-5-chloropyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one

ID: ALA4791586

Chembl Id: CHEMBL4791586

PubChem CID: 162671647

Max Phase: Preclinical

Molecular Formula: C21H20ClN3OS

Molecular Weight: 397.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NCCC12CCN(c1c(Cl)cncc1-c1cc3ccccc3s1)CC2

Standard InChI:  InChI=1S/C21H20ClN3OS/c22-16-13-23-12-15(18-11-14-3-1-2-4-17(14)27-18)19(16)25-9-6-21(7-10-25)5-8-24-20(21)26/h1-4,11-13H,5-10H2,(H,24,26)

Standard InChI Key:  BVNDJEHETZIZCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791586

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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

Calculated Properties

Molecular Weight: 397.93

Molecular Weight (Monoisotopic): 397.1016

AlogP: 4.72

#Rotatable Bonds: 2

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.44

CX LogP: 3.56

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.85

References

1. Yu M,Teo T,Yang Y,Li M,Long Y,Philip S,Noll B,Heinemann GK,Diab S,Eldi P,Mekonnen L,Anshabo AT,Rahaman MH,Milne R,Hayball JD,Wang S.  (2021)  Potent and orally bioavailable CDK8 inhibitors: Design, synthesis, structure-activity relationship analysis and biological evaluation.,  214  [PMID:33571827] [10.1016/j.ejmech.2021.113248]

Source

Source(1):

• Scientific Literature