ID: ALA4644822

Max Phase: Preclinical

Molecular Formula: C12H13N3O2

Molecular Weight: 231.25

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC[C@@H](C(=O)N/N=C/c2ccccc2)N1

Standard InChI:  InChI=1S/C12H13N3O2/c16-11-7-6-10(14-11)12(17)15-13-8-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,14,16)(H,15,17)/b13-8+/t10-/m0/s1

Standard InChI Key:  QBLMVBDFAXZTEB-XNFYSYIQSA-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: 231.25

Molecular Weight (Monoisotopic): 231.1008

AlogP: 0.42

#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: 11.14

CX Basic pKa: 1.95

CX LogP: 0.44

CX LogD: 0.44

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: -1.11

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