N-(5-oxo-6-(pyridin-4-yl)-5,6-dihydrobenzo[b]pyrido[3,2-f][1,4]oxazepin-9-yl)benzamide

ID: ALA4781614

PubChem CID: 162664742

Max Phase: Preclinical

Molecular Formula: C24H16N4O3

Molecular Weight: 408.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1)c1ccccc1

Standard InChI:  InChI=1S/C24H16N4O3/c29-22(16-5-2-1-3-6-16)27-17-8-9-20-21(15-17)31-23-19(7-4-12-26-23)24(30)28(20)18-10-13-25-14-11-18/h1-15H,(H,27,29)

Standard InChI Key:  QPAYDVLAMWIBOW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.2730   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9920   -4.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905   -3.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4325   -4.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4325   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905   -5.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9633   -6.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3849   -7.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   -7.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525   -8.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -6.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5639   -5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5639   -6.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -6.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862   -6.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862   -5.5710    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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 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4781614

   ---

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: 408.42

Molecular Weight (Monoisotopic): 408.1222

AlogP: 4.81

#Rotatable Bonds: 3

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: ┄

CX Basic pKa: 4.18

CX LogP: 3.37

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.41

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