ID: ALA2398120

Max Phase: Preclinical

Molecular Formula: C6H10N2O2

Molecular Weight: 142.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CC=C(C(=O)NO)C1

Standard InChI:  InChI=1S/C6H10N2O2/c7-5-2-1-4(3-5)6(9)8-10/h1,5,10H,2-3,7H2,(H,8,9)

Standard InChI Key:  BPHHTKYPANYJGK-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: 142.16

Molecular Weight (Monoisotopic): 142.0742

AlogP: -0.46

#Rotatable Bonds: 1

Polar Surface Area: 75.35

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.30

CX Basic pKa: 10.34

CX LogP: -1.87

CX LogD: -3.44

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.34

Np Likeness Score: 0.55

References

1. Locock KE, Yamamoto I, Tran P, Hanrahan JR, Chebib M, Johnston GA, Allan RD..  (2013)  Γ-aminobutyric acid(C) (GABAC) selective antagonists derived from the bioisosteric modification of 4-aminocyclopent-1-enecarboxylic acid: amides and hydroxamates.,  56  (13): [PMID:23755849] [10.1021/jm4006548]

Source

Source(1):

• Scientific Literature