ID: ALA2398114

Max Phase: Preclinical

Molecular Formula: C9H14N2O2

Molecular Weight: 182.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCONC(=O)C1=CCC(N)C1

Standard InChI:  InChI=1S/C9H14N2O2/c1-2-5-13-11-9(12)7-3-4-8(10)6-7/h2-3,8H,1,4-6,10H2,(H,11,12)

Standard InChI Key:  MQFVTSIJHWXIEB-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: 182.22

Molecular Weight (Monoisotopic): 182.1055

AlogP: 0.27

#Rotatable Bonds: 4

Polar Surface Area: 64.35

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.81

CX Basic pKa: 10.29

CX LogP: -0.73

CX LogD: -2.03

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.37

Np Likeness Score: 0.24

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