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

ID: ALA4784797

PubChem CID: 162665931

Max Phase: Preclinical

Molecular Formula: C25H19N5O3

Molecular Weight: 437.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2Cc1ccncc1

Standard InChI:  InChI=1S/C25H19N5O3/c31-24-20-7-4-12-27-23(20)33-22-15-19(29-25(32)28-18-5-2-1-3-6-18)8-9-21(22)30(24)16-17-10-13-26-14-11-17/h1-15H,16H2,(H2,28,29,32)

Standard InChI Key:  ADPBSLWBQNSPIO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.5583  -29.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395  -29.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633  -27.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605  -28.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621  -27.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762  -27.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932  -27.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915  -28.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728  -29.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996  -27.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302  -28.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553  -28.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439  -27.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134  -26.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942  -26.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265  -29.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186  -30.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089  -27.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240  -27.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397  -27.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235  -28.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386  -29.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065  -30.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116  -29.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989  -29.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8787  -30.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649  -31.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799  -31.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506  -28.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653  -29.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652  -29.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2445  -30.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328  -29.9316    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
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4784797

   ---

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: 437.46

Molecular Weight (Monoisotopic): 437.1488

AlogP: 5.07

#Rotatable Bonds: 4

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: 11.42

CX Basic pKa: 5.02

CX LogP: 3.49

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.50

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