ID: ALA454608

Max Phase: Preclinical

Molecular Formula: C3H6ClN3O2

Molecular Weight: 115.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCc1nnc(O)o1

Standard InChI:  InChI=1S/C3H5N3O2.ClH/c4-1-2-5-6-3(7)8-2;/h1,4H2,(H,6,7);1H

Standard InChI Key:  YXRVNWLUNSADLS-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: 115.09

Molecular Weight (Monoisotopic): 115.0382

AlogP: -0.77

#Rotatable Bonds: 1

Polar Surface Area: 85.17

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.77

CX Basic pKa: 6.78

CX LogP: -2.09

CX LogD: -2.72

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.50

Np Likeness Score: -0.75

References

1. Jansen M, Rabe H, Strehle A, Dieler S, Debus F, Dannhardt G, Akabas MH, Lüddens H..  (2008)  Synthesis of GABAA receptor agonists and evaluation of their alpha-subunit selectivity and orientation in the GABA binding site.,  51  (15): [PMID:18651727] [10.1021/jm701562x]

Source

Source(1):

• Scientific Literature