3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide

ID: ALA1197563

Chembl Id: CHEMBL1197563

PubChem CID: 44627437

Max Phase: Preclinical

Molecular Formula: C17H17N7O

Molecular Weight: 335.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=N)N)cc1-c1cn(-c2ccc(C(=N)N)cc2)nn1

Standard InChI:  InChI=1S/C17H17N7O/c1-25-15-7-4-11(17(20)21)8-13(15)14-9-24(23-22-14)12-5-2-10(3-6-12)16(18)19/h2-9H,1H3,(H3,18,19)(H3,20,21)

Standard InChI Key:  COPJJLIBBWNVEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1197563

   3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide

2. Alternative Forms:

   

   ALA1197563

   3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide;dihydrochloride

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: 335.37

Molecular Weight (Monoisotopic): 335.1495

AlogP: 1.51

#Rotatable Bonds: 5

Polar Surface Area: 139.68

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 12.07

CX LogP: 1.39

CX LogD: -3.42

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -1.07

References

1. MMV Pathogen Box,  [10.6019/CHEMBL3637841]

2. Nathan group, Weill Cornell Medical College; Barry Lab, NIAID NIH; Winzeler lab, UCSD; Laboratory of Microbiology, Parasitology and Hygiene (LMPH), Univ. of Antwerp; London School of Hygiene and Tropical Medicine; Parasite Chemotherapy Unit at Swiss Tropical and Public Health Institute; Huston group at the University of Vermont; Castellanos group at UTMB, Galveston, Texas; Sakanari Lab, Univ. of Calif. San Francisco; Townson (Simon) Lab, Imperial College London; Fidelis Cho-Ngwa Lab, University of Buea, Buea, Cameroon; Laboratory of Molecular Parasitology at the New York Blood Center; Bickle Lab, London School of Hygiene and Tropical Medicine; Keiser Lab, Swiss Tropical and Public Health Institute; Caffrey group at the Center for Discovery and Innovation in Parasitic Diseases, Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego; University of Cape Town; Shanmugam group at CSIR-National Chemical Laboratory, Pune (India); Novartis Institute for Tropical Disease-Singapore; Abbvie. MMV Pathogen Box Bioactivity Data,  [10.6019/CHEMBL3832761]

3. Anna Ehmann. The Australian National University Dept Of Immunology Pathogen Box Compounds Screened,  [10.6019/CHEMBL3987221]

4. Veale CGL, Hoppe HC..  (2018)  Screening of the Pathogen Box reveals new starting points for anti-trypanosomal drug discovery.,  9  (12): [PMID:30647879] [10.1039/C8MD00319J]

5. Sarink, M; Mykytyn, A; Tielens, A; van Hellemond, J. Naegleria gruberi Pathogen Box compounds screening,  [10.6019/CHEMBL4513101]

Source

Source(2):

• Scientific Literature
• MMV Pathogen Box