1-[10-(2-Amino-pyridin-4-yl)-11-oxo-10,11-dihydro-5-oxa-4,10-diaza-dibenzo[a,d]cyclohepten-7-yl]-3-(4-chloro-3-trifluoromethyl-phenyl)-urea

ID: ALA4777657

PubChem CID: 162644031

Max Phase: Preclinical

Molecular Formula: C25H16ClF3N6O3

Molecular Weight: 540.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cc(N2C(=O)c3cccnc3Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc32)ccn1

Standard InChI:  InChI=1S/C25H16ClF3N6O3/c26-18-5-3-13(10-17(18)25(27,28)29)33-24(37)34-14-4-6-19-20(11-14)38-22-16(2-1-8-32-22)23(36)35(19)15-7-9-31-21(30)12-15/h1-12H,(H2,30,31)(H2,33,34,37)

Standard InChI Key:  VQVRSCPORIUCDA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777657

   ---

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: 540.89

Molecular Weight (Monoisotopic): 540.0925

AlogP: 6.46

#Rotatable Bonds: 3

Polar Surface Area: 122.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.33

CX Basic pKa: 5.88

CX LogP: 4.67

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.28

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