1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxo-phthalazin-2-yl]phenyl]urea

ID: ALA4757774

PubChem CID: 162656822

Max Phase: Preclinical

Molecular Formula: C25H18F2N6O2

Molecular Weight: 472.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2nn(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c(=O)c3ccccc23)cn1

Standard InChI:  InChI=1S/C25H18F2N6O2/c1-32-14-15(13-28-32)23-19-4-2-3-5-20(19)24(34)33(31-23)18-9-7-17(8-10-18)29-25(35)30-22-11-6-16(26)12-21(22)27/h2-14H,1H3,(H2,29,30,35)

Standard InChI Key:  JGKVMTZOTFAVBP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.3169  -15.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8247  -18.0733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2306  -15.6149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 30 31  2  0
 31 32  1  0
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 29 34  1  0
 31 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757774

   ---

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: 472.46

Molecular Weight (Monoisotopic): 472.1459

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 93.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.47

CX Basic pKa: 1.56

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -2.32

References

1. Zhang XJ,Xu Y,Mou HX,Wang S,Hao SY,Chen SW.  (2020)  The synthesis and anti-tumour properties of novel 4-substituted phthalazinones as Aurora B kinase inhibitors.,  30  (23.0): [PMID:32941989] [10.1016/j.bmcl.2020.127556]

Source

Source(1):

• Scientific Literature