ID: ALA5094230

Max Phase: Preclinical

Molecular Formula: C19H15ClN4O2

Molecular Weight: 366.81

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCOc1cccc(Nc2ncnc3ccc(NC(=O)CCl)cc23)c1

Standard InChI:  InChI=1S/C19H15ClN4O2/c1-2-8-26-15-5-3-4-13(9-15)24-19-16-10-14(23-18(25)11-20)6-7-17(16)21-12-22-19/h1,3-7,9-10,12H,8,11H2,(H,23,25)(H,21,22,24)

Standard InChI Key:  GUSWAPQBWHGWLI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 366.81

Molecular Weight (Monoisotopic): 366.0884

AlogP: 3.56

#Rotatable Bonds: 6

Polar Surface Area: 76.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.29

CX Basic pKa: 3.98

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.96

References

1.  (2020)  Novel inhibitors of guanosine monophosphate synthetase as therapeutic agents, 

Source

Source(1):

• Patent Bioactivity Data