ID: ALA2420104

Max Phase: Preclinical

Molecular Formula: C9H12N4S

Molecular Weight: 208.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(N)=S)c1ccc(N)cc1

Standard InChI:  InChI=1S/C9H12N4S/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3,(H3,11,13,14)/b12-6+

Standard InChI Key:  IKXKPKRBUBTOBD-WUXMJOGZSA-N

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

Properties

Molecular Weight: 208.29

Molecular Weight (Monoisotopic): 208.0783

AlogP: 0.83

#Rotatable Bonds: 2

Polar Surface Area: 76.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.67

CX Basic pKa: 4.29

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.29

Np Likeness Score: -1.60

References

1. Blau L, Menegon RF, Trossini GH, Molino JV, Vital DG, Cicarelli RM, Passerini GD, Bosquesi PL, Chin CM..  (2013)  Design, synthesis and biological evaluation of new aryl thiosemicarbazone as antichagasic candidates.,  67  [PMID:23851115] [10.1016/j.ejmech.2013.04.022]

2. You A, Zhou J, Song S, Zhu G, Song H, Yi W..  (2015)  Structure-based modification of 3-/4-aminoacetophenones giving a profound change of activity on tyrosinase: from potent activators to highly efficient inhibitors.,  93  [PMID:25686594] [10.1016/j.ejmech.2015.02.013]

3. Linciano P, Moraes CB, Alcantara LM, Franco CH, Pascoalino B, Freitas-Junior LH, Macedo S, Santarem N, Cordeiro-da-Silva A, Gul S, Witt G, Kuzikov M, Ellinger B, Ferrari S, Luciani R, Quotadamo A, Costantino L, Costi MP..  (2018)  Aryl thiosemicarbazones for the treatment of trypanosomatidic infections.,  146  [PMID:29407968] [10.1016/j.ejmech.2018.01.043]

Source

Source(1):

• Scientific Literature