ID: ALA4636918

Max Phase: Preclinical

Molecular Formula: C12H8F5N3O2

Molecular Weight: 321.20

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC[C@@H](C(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)N1

Standard InChI:  InChI=1S/C12H8F5N3O2/c13-7-4(8(14)10(16)11(17)9(7)15)3-18-20-12(22)5-1-2-6(21)19-5/h3,5H,1-2H2,(H,19,21)(H,20,22)/b18-3+/t5-/m0/s1

Standard InChI Key:  KUNATARIDADTDH-MWIRDTRESA-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: 321.20

Molecular Weight (Monoisotopic): 321.0537

AlogP: 1.11

#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: 9.00

CX Basic pKa:

CX LogP: 1.16

CX LogD: 1.15

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.29

Np Likeness Score: -0.96

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