1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(5-oxo-6-(pyridin-4-yl)-5,6-dihydrobenzo[b]pyrido[3,2-f][1,4]oxazepin-9-yl)urea

ID: ALA4792974

PubChem CID: 154815588

Max Phase: Preclinical

Molecular Formula: C25H15ClF3N5O3

Molecular Weight: 525.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1)Nc1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C25H15ClF3N5O3/c26-19-5-3-14(12-18(19)25(27,28)29)32-24(36)33-15-4-6-20-21(13-15)37-22-17(2-1-9-31-22)23(35)34(20)16-7-10-30-11-8-16/h1-13H,(H2,32,33,36)

Standard InChI Key:  NQHGDUGVQSAKOR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4792974

   ---

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: 525.87

Molecular Weight (Monoisotopic): 525.0816

AlogP: 6.88

#Rotatable Bonds: 3

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.33

CX Basic pKa: 4.18

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.58

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