N'-(2-((5-chloro-2-nitrophenyl)thio)phenyl)-2-(diethylamino)acetohydrazide

ID: ALA5171151

PubChem CID: 12445957

Max Phase: Preclinical

Molecular Formula: C18H21ClN4O3S

Molecular Weight: 408.91

Names and Identifiers

Canonical SMILES:  CCN(CC)CC(=O)NNc1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C18H21ClN4O3S/c1-3-22(4-2)12-18(24)21-20-14-7-5-6-8-16(14)27-17-11-13(19)9-10-15(17)23(25)26/h5-11,20H,3-4,12H2,1-2H3,(H,21,24)

Standard InChI Key:  MRCJNFVLBGGKEJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.5026    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2145    1.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9291    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.8561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.6185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3559    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   7   1   8  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5171151

   N'-[2-(5-chloro-2-nitrophenyl)sulfanylphenyl]-2-(diethylamino)acetohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 408.91

Molecular Weight (Monoisotopic): 408.1023

AlogP: 4.18

#Rotatable Bonds: 9

Polar Surface Area: 87.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.05

CX Basic pKa: 7.67

CX LogP: 4.41

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -2.01

References

1. Morales-Tenorio M, Ginex T, Cuesta-Geijo MÁ, Campillo NE, Muñoz-Fontela C, Alonso C, Delgado R, Gil C..  (2021)  Potential pharmacological strategies targeting the Niemann-Pick C1 receptor and Ebola virus glycoprotein interaction.,  223  [PMID:34175537] [10.1016/j.ejmech.2021.113654]

Source

Source(1):

• Scientific Literature