1-(11-Oxo-10-pyridin-4-yl-10,11-dihydro-dibenzo[b,f][1,4]oxazepin-7-yl)-3-phenyl-urea

ID: ALA4791801

PubChem CID: 162670441

Max Phase: Preclinical

Molecular Formula: C25H18N4O3

Molecular Weight: 422.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ccccc1C(=O)N2c1ccncc1

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

Standard InChI Key:  BUOFJYWXJHGQMM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.6972  -29.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4783  -29.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5022  -27.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0992  -29.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1009  -28.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8149  -27.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5318  -28.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5302  -29.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8116  -29.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385  -27.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691  -28.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5943  -28.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1830  -28.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5524  -27.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1654  -30.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6574  -30.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4456  -30.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6249  -31.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0157  -32.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2246  -31.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0491  -30.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2474  -27.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625  -28.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6780  -27.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9619  -29.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6769  -29.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316  -27.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3890  -29.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1035  -29.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1034  -30.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3828  -30.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6712  -30.3650    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
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10 27  2  0
 14 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791801

   ---

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: 5.81

#Rotatable Bonds: 3

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.39

CX Basic pKa: 4.18

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.27

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