ID: ALA4649225

Max Phase: Preclinical

Molecular Formula: C13H15N3O2

Molecular Weight: 245.28

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(/C=N/NC(=O)[C@@H]2CCC(=O)N2)cc1

Standard InChI:  InChI=1S/C13H15N3O2/c1-9-2-4-10(5-3-9)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:  PVGNOTGBDOLJRA-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: 245.28

Molecular Weight (Monoisotopic): 245.1164

AlogP: 0.72

#Rotatable Bonds: 3

Polar Surface Area: 70.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.08

CX Basic pKa: 2.11

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -1.19

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