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

ID: ALA4758452

PubChem CID: 162514673

Max Phase: Preclinical

Molecular Formula: C24H19ClF3N5O2

Molecular Weight: 501.90

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H19ClF3N5O2/c25-20-10-9-16(13-19(20)24(26,27)28)31-23(35)30-15-7-5-14(6-8-15)11-12-29-21-17-3-1-2-4-18(17)22(34)33-32-21/h1-10,13H,11-12H2,(H,29,32)(H,33,34)(H2,30,31,35)

Standard InChI Key:  HBRYGOJQCGUZMW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.6893   -6.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -6.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -5.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -5.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5689   -5.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -6.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9380   -2.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534   -2.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442   -3.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0543   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4699   -3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4682   -3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0510   -5.5394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4664   -5.5417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514   -5.9473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1777   -4.3155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  4  1  0
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  7 14  1  0
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 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  1  0
 22 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 28 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758452

   ---

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: 501.90

Molecular Weight (Monoisotopic): 501.1179

AlogP: 5.89

#Rotatable Bonds: 6

Polar Surface Area: 98.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.86

CX Basic pKa: 3.69

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.58

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