ID: ALA4647823

Max Phase: Preclinical

Molecular Formula: C13H15N3O3

Molecular Weight: 261.28

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)[C@@H]2CCC(=O)N2)cc1

Standard InChI:  InChI=1S/C13H15N3O3/c1-19-10-4-2-9(3-5-10)8-14-16-13(18)11-6-7-12(17)15-11/h2-5,8,11H,6-7H2,1H3,(H,15,17)(H,16,18)/b14-8+/t11-/m0/s1

Standard InChI Key:  IGGQKLFDLCWGIR-KYJZABPNSA-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: 261.28

Molecular Weight (Monoisotopic): 261.1113

AlogP: 0.42

#Rotatable Bonds: 4

Polar Surface Area: 79.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.86

CX Basic pKa: 1.83

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.99

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