N-(11-oxo-10-pyridin-4-yl-10,11-dihydro-5-oxa-4,10-diazadibenzo[a,d]cyclohepten-7-yl)-2-phenyl-acetamide

ID: ALA4782031

PubChem CID: 162664332

Max Phase: Preclinical

Molecular Formula: C25H18N4O3

Molecular Weight: 422.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1

Standard InChI:  InChI=1S/C25H18N4O3/c30-23(15-17-5-2-1-3-6-17)28-18-8-9-21-22(16-18)32-24-20(7-4-12-27-24)25(31)29(21)19-10-13-26-14-11-19/h1-14,16H,15H2,(H,28,30)

Standard InChI Key:  TWCTVZBKDGYFCL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.8297   -7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5429   -6.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9892   -6.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892   -7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -8.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1144  -10.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092  -10.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -8.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5429   -8.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5403   -8.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526   -9.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2529   -7.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 18  1  0
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 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782031

   ---

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: 422.44

Molecular Weight (Monoisotopic): 422.1379

AlogP: 4.74

#Rotatable Bonds: 4

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.58

CX Basic pKa: 4.18

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.46

References

1. Martínez-González S,García AB,Albarrán MI,Cebriá A,Amezquita-Alves A,García-Campos FJ,Martínez-Gago J,Martínez-Torrecuadrada J,Muñoz IG,Blanco-Aparicio C,Pastor J.  (2020)  Pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one derivatives as CDK8 inhibitors.,  201  [PMID:32599324] [10.1016/j.ejmech.2020.112443]

Source

Source(1):

• Scientific Literature