ID: ALA4639880

Max Phase: Preclinical

Molecular Formula: C15H19N3O5

Molecular Weight: 321.33

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=N/NC(=O)[C@@H]2CCC(=O)N2)cc(OC)c1OC

Standard InChI:  InChI=1S/C15H19N3O5/c1-21-11-6-9(7-12(22-2)14(11)23-3)8-16-18-15(20)10-4-5-13(19)17-10/h6-8,10H,4-5H2,1-3H3,(H,17,19)(H,18,20)/b16-8+/t10-/m0/s1

Standard InChI Key:  GWCDJTOTCRNTIJ-MDKXCRPYSA-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: 321.33

Molecular Weight (Monoisotopic): 321.1325

AlogP: 0.44

#Rotatable Bonds: 6

Polar Surface Area: 98.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.37

CX Basic pKa: 1.41

CX LogP: -0.03

CX LogD: -0.03

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -0.59

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