ID: ALA4203602

Max Phase: Preclinical

Molecular Formula: C19H15Cl2N5O

Molecular Weight: 400.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCc1cn(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)nn1

Standard InChI:  InChI=1S/C19H15Cl2N5O/c20-14-6-7-17(18(21)8-14)19-13(9-25-11-15(12-27)22-24-25)10-26(23-19)16-4-2-1-3-5-16/h1-8,10-11,27H,9,12H2

Standard InChI Key:  DHDHTWMSTZMKMD-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: 400.27

Molecular Weight (Monoisotopic): 399.0654

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 68.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.87

CX Basic pKa: 1.14

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -2.09

References

1. Dayakar C, Kumar BS, Sneha G, Sagarika G, Meghana K, Ramakrishna S, Prakasham RS, China Raju B..  (2017)  Synthesis, pharmacological activities and molecular docking studies of pyrazolyltriazoles as anti-bacterial and anti-inflammatory agents.,  25  (20): [PMID:28927905] [10.1016/j.bmc.2017.08.042]

Source

Source(1):

• Scientific Literature