2-methyl-5-(4-(phenylamino)phthalazin-1-yl)benzenesulfonamide

ID: ALA4867042

PubChem CID: 6402927

Max Phase: Preclinical

Molecular Formula: C21H18N4O2S

Molecular Weight: 390.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(N)(=O)=O

Standard InChI:  InChI=1S/C21H18N4O2S/c1-14-11-12-15(13-19(14)28(22,26)27)20-17-9-5-6-10-18(17)21(25-24-20)23-16-7-3-2-4-8-16/h2-13H,1H3,(H,23,25)(H2,22,26,27)

Standard InChI Key:  MZIABAQLPQXTPW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.2648   -2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6815   -3.0461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.0938   -2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1298   -5.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1286   -6.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8435   -7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8417   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5571   -5.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5579   -6.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2732   -7.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9883   -6.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9835   -5.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2676   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2626   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9766   -4.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9726   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2554   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5407   -3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5482   -4.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2499   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4016   -3.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2749   -8.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5612   -8.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8487   -8.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1355   -8.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1367   -9.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8572   -9.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5674   -9.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
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  9 10  1  0
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 12 13  2  0
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 14 15  2  0
 15 16  1  0
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 18 19  2  0
 19 14  1  0
 13 14  1  0
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  2 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867042

   2-Methyl-5-[4-(phenylamino)phthalazin-1-yl]benzenesulfonamide

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: 390.47

Molecular Weight (Monoisotopic): 390.1150

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 97.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.25

CX Basic pKa: 3.22

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.55

References

1.  (2020)  Inhibitors of GPR174 and Uses Thereof, 

2.  (2020)  Methods and Compositions for Treating Cancer, 

Source

Source(1):

• Patent Bioactivity Data