ID: ALA98928

Max Phase: Preclinical

Molecular Formula: C10H10ClN5O

Molecular Weight: 251.68

Molecule Type: Small molecule

Representations

Synonyms (1): HTS-12087
Synonyms from Alternative Forms(1):

Canonical SMILES:  NC(=O)c1nnn(Cc2ccc(Cl)cc2)c1N

Standard InChI:  InChI=1S/C10H10ClN5O/c11-7-3-1-6(2-4-7)5-16-9(12)8(10(13)17)14-15-16/h1-4H,5,12H2,(H2,13,17)

Standard InChI Key:  LZYOKUBZSKOHLP-UHFFFAOYSA-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: 251.68

Molecular Weight (Monoisotopic): 251.0574

AlogP: 0.66

#Rotatable Bonds: 3

Polar Surface Area: 99.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.08

CX Basic pKa: 0.38

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -2.33

References

1. Bochis RJ, Chabala JC, Harris E, Peterson LH, Barash L, Beattie T, Brown JE, Graham DW, Waksmunski FS, Tischler M..  (1991)  Benzylated 1,2,3-triazoles as anticoccidiostats.,  34  (9): [PMID:1895303] [10.1021/jm00113a024]

2. Ferguson GN, Valant C, Horne J, Figler H, Flynn BL, Linden J, Chalmers DK, Sexton PM, Christopoulos A, Scammells PJ..  (2008)  2-aminothienopyridazines as novel adenosine A1 receptor allosteric modulators and antagonists.,  51  (19): [PMID:18771255] [10.1021/jm800557d]

Source

Source(1):

• Scientific Literature