1-(4-Methylimidazol-5-oyl)-4-(4-nitrophenyl)thiosemicarbazide

ID: ALA5275477

Chembl Id: CHEMBL5275477

Max Phase: Preclinical

Molecular Formula: C12H12N6O3S

Molecular Weight: 320.33

Names and Identifiers

Canonical SMILES:  Cc1nc[nH]c1C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C12H12N6O3S/c1-7-10(14-6-13-7)11(19)16-17-12(22)15-8-2-4-9(5-3-8)18(20)21/h2-6H,1H3,(H,13,14)(H,16,19)(H2,15,17,22)

Standard InChI Key:  FDOIAKJABGVCPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275477

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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: 320.33

Molecular Weight (Monoisotopic): 320.0692

AlogP: 1.26

#Rotatable Bonds: 3

Polar Surface Area: 124.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.22

CX Basic pKa: 5.03

CX LogP: 0.90

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: -2.21

References

1. Bekier A, Gatkowska J, Chyb M, Sokołowska J, Chwatko G, Głowacki R, Paneth A, Dzitko K..  (2022)  4-Arylthiosemicarbazide derivatives - Pharmacokinetics, toxicity and anti-Toxoplasma gondii activity in vivo.,  244  [PMID:36274280] [10.1016/j.ejmech.2022.114812]

Source

Source(1):

• Scientific Literature