N'-(2-((5-chloro-2-nitrophenyl)thio)phenyl)-2-(pyrrolidin-1-yl)acetohydrazide

ID: ALA5197749

PubChem CID: 12445958

Max Phase: Preclinical

Molecular Formula: C18H19ClN4O3S

Molecular Weight: 406.90

Names and Identifiers

Canonical SMILES:  O=C(CN1CCCC1)NNc1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C18H19ClN4O3S/c19-13-7-8-15(23(25)26)17(11-13)27-16-6-2-1-5-14(16)20-21-18(24)12-22-9-3-4-10-22/h1-2,5-8,11,20H,3-4,9-10,12H2,(H,21,24)

Standard InChI Key:  SWAOBCQKKPYMOI-UHFFFAOYSA-N

Molfile:  

 
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   -3.1648   -1.8561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.6185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4039    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    0.6425    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:

   

   ALA5197749

   N'-[2-(5-chloro-2-nitrophenyl)sulfanylphenyl]-2-pyrrolidin-1-ylacetohydrazide

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: 406.90

Molecular Weight (Monoisotopic): 406.0866

AlogP: 3.94

#Rotatable Bonds: 7

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: 11.97

CX Basic pKa: 7.39

CX LogP: 4.10

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -2.14

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