ID: ALA2398116

Max Phase: Preclinical

Molecular Formula: C7H12N2O

Molecular Weight: 140.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)C1=CCC(N)C1

Standard InChI:  InChI=1S/C7H12N2O/c1-9-7(10)5-2-3-6(8)4-5/h2,6H,3-4,8H2,1H3,(H,9,10)

Standard InChI Key:  SBNIACOOPOEVKD-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: 140.19

Molecular Weight (Monoisotopic): 140.0950

AlogP: -0.22

#Rotatable Bonds: 1

Polar Surface Area: 55.12

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.15

CX LogP: -0.78

CX LogD: -3.35

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.53

Np Likeness Score: 0.46

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