ID: ALA1796462

Max Phase: Preclinical

Molecular Formula: C16H15N3O3

Molecular Weight: 297.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc2nc(-c3ccc4c(c3)OCO4)cn2n1

Standard InChI:  InChI=1S/C16H15N3O3/c1-2-7-20-16-6-5-15-17-12(9-19(15)18-16)11-3-4-13-14(8-11)22-10-21-13/h3-6,8-9H,2,7,10H2,1H3

Standard InChI Key:  XGKGLOKHXCXVPZ-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: 297.31

Molecular Weight (Monoisotopic): 297.1113

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 57.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.71

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.58

References

1. Ali A, Cablewski T, Francis CL, Ganguly AK, Sargent RM, Sawutz DG, Winzenberg KN..  (2011)  2-Phenylimidazo[1,2-b]pyridazine derivatives highly active against Haemonchus contortus.,  21  (14): [PMID:21684739] [10.1016/j.bmcl.2011.05.096]

Source

Source(1):

• Scientific Literature