ID: ALA4647886

Max Phase: Preclinical

Molecular Formula: C12H13N3O3

Molecular Weight: 247.25

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC[C@@H](C(=O)N/N=C/c2ccccc2O)N1

Standard InChI:  InChI=1S/C12H13N3O3/c16-10-4-2-1-3-8(10)7-13-15-12(18)9-5-6-11(17)14-9/h1-4,7,9,16H,5-6H2,(H,14,17)(H,15,18)/b13-7+/t9-/m0/s1

Standard InChI Key:  VJVUQMNETVCWKL-PBJWJZLWSA-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: 247.25

Molecular Weight (Monoisotopic): 247.0957

AlogP: 0.12

#Rotatable Bonds: 3

Polar Surface Area: 90.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.76

CX Basic pKa: 1.23

CX LogP: 0.14

CX LogD: 0.12

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.52

Np Likeness Score: -0.82

References

1. Dascalu AE, Ghinet A, Lipka E, Furman C, Rigo B, Fayeulle A, Billamboz M..  (2020)  Design, synthesis and evaluation of hydrazine and acyl hydrazone derivatives of 5-pyrrolidin-2-one as antifungal agents.,  30  (13): [PMID:32386979] [10.1016/j.bmcl.2020.127220]

Source

Source(1):

• Scientific Literature