4-(9-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-5-oxobenzo[b]pyrido[3,2-f][1,4]oxazepin-6(5H)-yl)-N-methylpicolinamide

ID: ALA4780260

PubChem CID: 162662606

Max Phase: Preclinical

Molecular Formula: C27H18ClF3N6O4

Molecular Weight: 582.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(N2C(=O)c3cccnc3Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc32)ccn1

Standard InChI:  InChI=1S/C27H18ClF3N6O4/c1-32-23(38)20-13-16(8-10-33-20)37-21-7-5-15(12-22(21)41-24-17(25(37)39)3-2-9-34-24)36-26(40)35-14-4-6-19(28)18(11-14)27(29,30)31/h2-13H,1H3,(H,32,38)(H2,35,36,40)

Standard InChI Key:  JGLSUCDVLIJDRY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780260

   ---

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: 582.93

Molecular Weight (Monoisotopic): 582.1030

AlogP: 6.24

#Rotatable Bonds: 4

Polar Surface Area: 125.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.33

CX Basic pKa: 2.30

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -1.52

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