ID: ALA3739659

Max Phase: Preclinical

Molecular Formula: C16H14N4O3

Molecular Weight: 310.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnc(O)c1C(=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C16H14N4O3/c1-20-14(16(22)18-19-20)15(21)17-11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10,22H,1H3,(H,17,21)

Standard InChI Key:  FAQSXZZYCLVNNT-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: 310.31

Molecular Weight (Monoisotopic): 310.1066

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 89.27

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.38

CX Basic pKa:

CX LogP: 2.82

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.42

References

1. Pippione AC, Dosio F, Ducime A, Federico A, Martina K, Sainas S, Frlund B, Gooyit M, Janda KD, Boschi D, Lolli ML.  (2015)  Substituted 4-hydroxy-1,2,3-triazoles: synthesis, characterization and first drug design applications through bioisosteric modulation and scaffold hopping approaches,  6  (7): [10.1039/C5MD00182J]

Source

Source(1):

• Scientific Literature