2-chloro-N-(4-chloro-2-(2-(2,5-dimethoxybenzylidene)hydrazinecarbonyl)-6-methylphenyl)nicotinamide

ID: ALA2252874

PubChem CID: 76311959

Max Phase: Preclinical

Molecular Formula: C23H20Cl2N4O4

Molecular Weight: 487.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(/C=N\NC(=O)c2cc(Cl)cc(C)c2NC(=O)c2cccnc2Cl)c1

Standard InChI:  InChI=1S/C23H20Cl2N4O4/c1-13-9-15(24)11-18(20(13)28-22(30)17-5-4-8-26-21(17)25)23(31)29-27-12-14-10-16(32-2)6-7-19(14)33-3/h4-12H,1-3H3,(H,28,30)(H,29,31)/b27-12-

Standard InChI Key:  FSLJAGCPYUHTQV-PPDIBHTLSA-N

Molfile:  

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   40.7870  -11.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   41.5006  -12.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7949  -13.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7985  -14.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5087  -14.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2168  -14.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2097  -13.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9131  -12.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.6250  -13.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0926  -14.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2252874

   2-chloro-N-[4-chloro-2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoyl]-6-methylphenyl]pyridine-3-carboxamide

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: 487.34

Molecular Weight (Monoisotopic): 486.0862

AlogP: 4.73

#Rotatable Bonds: 7

Polar Surface Area: 101.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.92

CX Basic pKa: 0.69

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.75

References

1. Wu J, Kang S, Song B, Hu D, He M, Jin L, Yang S..  (2012)  Synthesis and antibacterial activity against ralstonia solanacearum for novel hydrazone derivatives containing a pyridine moiety.,  6  (28): [PMID:22483270] [10.1186/1752-153x-6-28]

Source

Source(1):

• Scientific Literature