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

ID: ALA4788035

PubChem CID: 162668723

Max Phase: Preclinical

Molecular Formula: C24H17N5O3

Molecular Weight: 423.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1

Standard InChI:  InChI=1S/C24H17N5O3/c30-23-19-7-4-12-26-22(19)32-21-15-17(28-24(31)27-16-5-2-1-3-6-16)8-9-20(21)29(23)18-10-13-25-14-11-18/h1-15H,(H2,27,28,31)

Standard InChI Key:  FKBZVMKCOKELFC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.3809   -5.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1620   -5.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1858   -4.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7829   -5.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7846   -4.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4987   -4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2157   -4.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2139   -5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4953   -5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4221   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0528   -4.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2778   -4.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8666   -4.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2360   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0167   -3.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8491   -6.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3410   -6.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1294   -6.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3086   -7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995   -8.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9083   -8.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7328   -7.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9313   -4.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6463   -4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3620   -4.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6457   -5.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3609   -5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0729   -5.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7875   -5.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873   -6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0667   -7.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3551   -6.6250    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
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  1 16  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  7 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4788035

   ---

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: 423.43

Molecular Weight (Monoisotopic): 423.1331

AlogP: 5.20

#Rotatable Bonds: 3

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.39

CX Basic pKa: 4.18

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.43

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