US8933079, 7.4

ID: ALA3686861

PubChem CID: 91759578

Max Phase: Preclinical

Molecular Formula: C25H28ClN5O3

Molecular Weight: 481.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O

Standard InChI:  InChI=1S/C25H28ClN5O3/c1-18-11-19(15-30-9-7-29(2)8-10-30)3-6-23(18)24(32)16-31-25(33)12-22(14-28-31)34-17-21-5-4-20(26)13-27-21/h3-6,11-14H,7-10,15-17H2,1-2H3

Standard InChI Key:  NVMGJPZLMLOPEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  -15.5836   -3.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8823   -3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1840   -3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.4753   -5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5125   -5.8984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -18.1737   -6.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8773   -5.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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 19 14  1  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 10 30  1  0
 30 31  1  0
 30 32  2  0
 32  7  1  0
  5 33  1  0
 33 34  1  0
 34  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686861

   5-[(5-Chloropyridin-2-yl)methoxy]-2-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridazin-3-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 481.98

Molecular Weight (Monoisotopic): 481.1881

AlogP: 2.81

#Rotatable Bonds: 8

Polar Surface Area: 80.56

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.19

CX LogP: 2.26

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.82

References

1.  (2015)  Pyridone and pyridazinone derivatives as anti-obesity agents, 

Source

Source(1):

• BindingDB Database