ID: ALA4777349

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O2

Molecular Weight: 381.86

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1NCCC12CCN(c1c(Cl)cncc1-c1cc3ccccc3o1)CC2

Standard InChI:  InChI=1S/C21H20ClN3O2/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:  ILMHDRGZABQLEW-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: 381.86

Molecular Weight (Monoisotopic): 381.1244

AlogP: 4.25

#Rotatable Bonds: 2

Polar Surface Area: 58.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa: 6.20

CX LogP: 2.77

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -0.32

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