ID: ALA4640275

Max Phase: Preclinical

Molecular Formula: C10H13N3O

Molecular Weight: 191.23

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(NNc2ccccc2)N1

Standard InChI:  InChI=1S/C10H13N3O/c14-10-7-6-9(11-10)13-12-8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2,(H,11,14)

Standard InChI Key:  MPLPRSQSTUWJDA-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: 191.23

Molecular Weight (Monoisotopic): 191.1059

AlogP: 0.84

#Rotatable Bonds: 3

Polar Surface Area: 53.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.91

CX Basic pKa: 4.51

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.62

Np Likeness Score: -0.31

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