N-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

ID: ALA4761439

PubChem CID: 162514676

Max Phase: Preclinical

Molecular Formula: C24H19F3N4O2

Molecular Weight: 452.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H19F3N4O2/c25-24(26,27)17-5-3-4-16(14-17)22(32)29-18-10-8-15(9-11-18)12-13-28-21-19-6-1-2-7-20(19)23(33)31-30-21/h1-11,14H,12-13H2,(H,28,30)(H,29,32)(H,31,33)

Standard InChI Key:  XWSOAVQNXFDLPY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.5390  -20.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2484  -20.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2484  -19.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5390  -19.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5390  -21.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5390  -18.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2509  -18.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8338  -20.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8363  -19.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1290  -19.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4187  -19.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4201  -20.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1280  -20.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9575  -18.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6663  -18.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3688  -18.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0770  -18.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0795  -17.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3679  -16.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6626  -17.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7877  -16.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4950  -17.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4940  -18.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2032  -16.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9064  -17.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6141  -16.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6156  -16.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9034  -15.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1986  -16.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3212  -17.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3198  -18.1318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.0296  -16.9071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.0251  -17.7223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  1  0
  8  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  1  5  2  0
  4  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761439

   ---

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: 452.44

Molecular Weight (Monoisotopic): 452.1460

AlogP: 4.85

#Rotatable Bonds: 6

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: 3.69

CX LogP: 4.45

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.56

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