ID: ALA4649391

Max Phase: Preclinical

Molecular Formula: C15H21N3O2

Molecular Weight: 275.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)C2CC=C(/C=N/NC(=O)[C@@H]3CCC(=O)N3)C1C2

Standard InChI:  InChI=1S/C15H21N3O2/c1-15(2)10-4-3-9(11(15)7-10)8-16-18-14(20)12-5-6-13(19)17-12/h3,8,10-12H,4-7H2,1-2H3,(H,17,19)(H,18,20)/b16-8+/t10?,11?,12-/m0/s1

Standard InChI Key:  WGIHROLIUIZQJX-MUGVKFLESA-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: 275.35

Molecular Weight (Monoisotopic): 275.1634

AlogP: 1.36

#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: 11.33

CX Basic pKa: 2.39

CX LogP: 0.59

CX LogD: 0.59

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: 0.40

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