1-(10-Furan-3-yl-11-oxo-10,11-dihydro-5-oxa-4,10-diaza-dibenzo[a,d]cyclohepten-7-yl)-3-phenyl-urea

ID: ALA4796082

PubChem CID: 162673866

Max Phase: Preclinical

Molecular Formula: C23H16N4O4

Molecular Weight: 412.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccoc1

Standard InChI:  InChI=1S/C23H16N4O4/c28-22-18-7-4-11-24-21(18)31-20-13-16(26-23(29)25-15-5-2-1-3-6-15)8-9-19(20)27(22)17-10-12-30-14-17/h1-14H,(H2,25,26,29)

Standard InChI Key:  WDAJBXDNCGOTFY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.2765  -21.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0568  -22.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0806  -20.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6787  -20.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3920  -20.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1081  -20.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1065  -21.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3886  -21.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3178  -20.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9487  -21.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1747  -21.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1329  -19.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9128  -19.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453  -22.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8230  -20.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5373  -20.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2521  -20.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5367  -21.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2509  -21.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2358  -22.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9919  -23.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9127  -24.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1053  -24.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6857  -23.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9623  -21.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6760  -21.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6759  -22.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9560  -23.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2452  -22.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1  2  1  0
  5  3  1  0
  3 10  1  0
  2  4  1  0
  4  5  1  0
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 10 15  2  0
 11 12  2  0
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 13 14  2  0
 14 15  1  0
  1 16  2  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
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 26 22  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4796082

   ---

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: 412.41

Molecular Weight (Monoisotopic): 412.1172

AlogP: 5.40

#Rotatable Bonds: 3

Polar Surface Area: 96.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.38

CX Basic pKa: 1.52

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.16

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