ID: ALA4636987

Max Phase: Preclinical

Molecular Formula: C11H15N3O

Molecular Weight: 205.26

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(NC1CCC(=O)N1)c1ccccc1

Standard InChI:  InChI=1S/C11H15N3O/c1-14(9-5-3-2-4-6-9)13-10-7-8-11(15)12-10/h2-6,10,13H,7-8H2,1H3,(H,12,15)

Standard InChI Key:  XELLLUZCMBCAPA-UHFFFAOYSA-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: 205.26

Molecular Weight (Monoisotopic): 205.1215

AlogP: 0.86

#Rotatable Bonds: 3

Polar Surface Area: 44.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.95

CX Basic pKa: 4.93

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: -0.30

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